(2S)-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanedioic acid hydrochloride

• ChemBase ID: 215311
• Molecular Formular: C17H30ClN3O6S
• Molecular Mass: 439.9546
• Monoisotopic Mass: 439.15438438
• SMILES: C(=O)(N[C@@H](CC(=O)O)C(=O)O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CC(=O)O)N.Cl
• InChI: InChI=1S/C17H29N3O6S.ClH/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22;/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26);1H/t10-,11-,12-,13-;/m0./s1
• InChIKey: RQEOXGHMTXCAOP-KRBYAKJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanedioic acid hydrochloride
• IUPAC Traditional name: (2S)-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}butanedioic acid hydrochloride

Database IDs

• PubChem SID: 164271221
• PubChem CID: 52994221

CALCULATED PROPERTIES

• Acid pKa: 3.4358678
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.0714798
• LogD (pH = 7.4): -4.806091
• Log P: -2.7184381
• Molar Refractivity: 99.6226 cm^3
• Polarizability: 39.493343 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds