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

• ChemBase ID: 214102
• Molecular Formular: C18H32ClN3O6S
• Molecular Mass: 453.98118
• Monoisotopic Mass: 453.17003444
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=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)CCC(=O)O)N.Cl
• InChI: InChI=1S/C18H31N3O6S.ClH/c1-28-9-8-13(19)17(25)20-10-11-2-4-12(5-3-11)16(24)21-14(18(26)27)6-7-15(22)23;/h11-14H,2-10,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27);1H/t11-,12-,13-,14-;/m0./s1
• InChIKey: OFYOMPVSKWYAJJ-ZMNOQRQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270012
• PubChem CID: 52994202

CALCULATED PROPERTIES

• Acid pKa: 3.370121
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6904378
• LogD (pH = 7.4): -5.4292994
• Log P: -2.5961313
• Molar Refractivity: 104.3776 cm^3
• Polarizability: 41.318794 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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