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CAS 2171139-20-9

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Also known as: 2171139-20-9, 2-((2s,3s)-2-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-3-methylpentanamido)-2-methylpropanoic acid, 2-[(2s,3s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-methylpentanamido]-2-methylpropanoic acid, Fmoc-l-allo-ile-aib-oh, Schembl29051485, Schembl31355420

Molecular Formula

C₂₅H₃₀N₂O₅

Molecular Weight

438.5 g/mol

InChI Key

JQJLZKOANUNVND-BTYIYWSLSA-N

1 2D Structure

CAS 2171139-20-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C25H30N2O5/c1-5-15(2)21(22(28)27-25(3,4)23(29)30)26-24(31)32-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-21H,5,14H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)/t15-,21-/m0/s1

2.1.3 InChI Key

JQJLZKOANUNVND-BTYIYWSLSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2171139-20-9

2. 2-((2s,3s)-2-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-3-methylpentanamido)-2-methylpropanoic Acid

3. 2-[(2s,3s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-methylpentanamido]-2-methylpropanoic Acid

4. Fmoc-l-allo-ile-aib-oh

5. Schembl29051485

6. Schembl31355420

7. G87430

8. En300-1486987

9. N-[(9h-flluoren-9-ylmethoxy)carbonyl]-l-isoleucyl-2-methyl-alanine

2.3 Create Date

2022-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₀N₂O₅
Molecular Weight	438.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	105
Heavy Atom Count	32
Formal Charge	0
Complexity	672
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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