Irvine Scientific Sales Company | Serum Albumin 1-24 | USDMF | APIs

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Also known as: 98420-25-8, Dtxsid40243570, L-leucine, l-alpha-aspartyl-l-alanyl-l-histidyl-l-lysyl-l-seryl-l-alpha-glutamyl-l-valyl-l-alanyl-l-histidyl-l-arginyl-l-phenylalanyl-l-lysyl-l-alpha-aspartyl-l-leucylglycyl-l-alpha-glutamyl-l-alpha-glutamyl-l-asparaginyl-l-phenylalanyl-l-lysyl-l-alanyl-l-leucyl-l-valyl-d-leucyl-

Molecular Formula

C₁₂₃H₁₉₃N₃₅O₃₇

Molecular Weight

2754.1 g/mol

InChI Key

AZFFJOQMQIEDKS-SQYNCIBOSA-N

1 2D Structure

Serum Albumin 1-24

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C123H193N35O37/c1-61(2)45-81(104(176)134-57-92(161)140-78(35-38-93(162)163)109(181)145-79(36-39-94(164)165)110(182)153-87(53-91(128)160)116(188)152-84(49-70-29-18-15-19-30-70)113(185)141-74(31-20-23-41-124)105(177)138-67(12)101(173)147-82(46-62(3)4)118(190)158-99(65(9)10)121(193)155-89(122(194)195)47-63(5)6)150-117(189)88(54-97(170)171)154-106(178)75(32-21-24-42-125)142-112(184)83(48-69-27-16-14-17-28-69)151-107(179)77(34-26-44-133-123(129)130)144-115(187)86(51-72-56-132-60-136-72)149-102(174)68(13)139-120(192)98(64(7)8)157-111(183)80(37-40-95(166)167)146-119(191)90(58-159)156-108(180)76(33-22-25-43-126)143-114(186)85(50-71-55-131-59-135-71)148-100(172)66(11)137-103(175)73(127)52-96(168)169/h14-19,27-30,55-56,59-68,73-90,98-99,159H,20-26,31-54,57-58,124-127H2,1-13H3,(H2,128,160)(H,131,135)(H,132,136)(H,134,176)(H,137,175)(H,138,177)(H,139,192)(H,140,161)(H,141,185)(H,142,184)(H,143,186)(H,144,187)(H,145,181)(H,146,191)(H,147,173)(H,148,172)(H,149,174)(H,150,189)(H,151,179)(H,152,188)(H,153,182)(H,154,178)(H,155,193)(H,156,180)(H,157,183)(H,158,190)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,194,195)(H4,129,130,133)/t66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,98-,99-/m0/s1

2.1.3 InChI Key

AZFFJOQMQIEDKS-SQYNCIBOSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC=N4)NC(=O)C(C)NC(=O)C(CC(=O)O)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98420-25-8

2. Dtxsid40243570

3. L-leucine, L-alpha-aspartyl-l-alanyl-l-histidyl-l-lysyl-l-seryl-l-alpha-glutamyl-l-valyl-l-alanyl-l-histidyl-l-arginyl-l-phenylalanyl-l-lysyl-l-alpha-aspartyl-l-leucylglycyl-l-alpha-glutamyl-l-alpha-glutamyl-l-asparaginyl-l-phenylalanyl-l-lysyl-l-alanyl-l-leucyl-l-valyl-d-leucyl-

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₁₂₃H₁₉₃N₃₅O₃₇
Molecular Weight	2754.1 g/mol
XLogP3	-14.8
Hydrogen Bond Donor Count	40
Hydrogen Bond Acceptor Count	44
Rotatable Bond Count	96
Exact Mass	2753.4330171 g/mol
Monoisotopic Mass	2752.4296622 g/mol
Topological Polar Surface Area	1180 Å²
Heavy Atom Count	195
Formal Charge	0
Complexity	6170
Isotope Atom Count	0
Defined Atom Stereocenter Count	23
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1