1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-6-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

2.1.2 InChI

InChI=1S/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

2.1.3 InChI Key

XFOOPZIJVVDYHI-BQBZGAKWSA-N

2.1.4 Canonical SMILES

C(CC(C(=O)O)N)CC(=O)NC(CS)C(=O)NCC(=O)O

2.1.5 Isomeric SMILES

C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CS)C(=O)NCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hcg

2. Chembl1233255

3. N-[(s)-5-amino-5-carboxypentanoyl]-l-cys-gly-oh

4. Q27461047

5. N-[(5s)-5-amino-5-carboxypentanoyl]-l-cysteinylglycine

2.3 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉N₃O₆S
Molecular Weight	321.35 g/mol
XLogP3	-4.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	321.09945651 g/mol
Monoisotopic Mass	321.09945651 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	403
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

Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-Glycine