1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[[3-hydroxy-2-[[2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate

2.1.2 InChI

InChI=1S/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)

2.1.3 InChI Key

YQKMRGLFGXKLJC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C=CC(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C1=C(C(=CC=C1)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hms3740e19

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₉N₃O₇
Molecular Weight	505.6 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	505.27880059 g/mol
Monoisotopic Mass	505.27880059 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	769
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

HMB-Val-Ser-Leu-VE

HMB-Val-Ser-Leu-VE

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