(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 215055
• Molecular Formular: C18H33N3O4S
• Molecular Mass: 387.53732
• Monoisotopic Mass: 387.21917755
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C18H33N3O4S/c1-11(2)15(19)17(23)20-10-12-4-6-13(7-5-12)16(22)21-14(18(24)25)8-9-26-3/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15-/m0/s1
• InChIKey: MPMDCDAQKBJDMJ-AJNGGQMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164270965
• PubChem CID: 7097134

CALCULATED PROPERTIES

• Acid pKa: 3.8186972
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0913564
• LogD (pH = 7.4): -1.1139897
• Log P: -1.0871546
• Molar Refractivity: 102.5828 cm^3
• Polarizability: 40.709736 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds