(2S)-3-phenyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride

• ChemBase ID: 211953
• Molecular Formular: C20H30ClN3O4
• Molecular Mass: 411.9229
• Monoisotopic Mass: 411.19248414
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1.Cl
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](N)C.Cl
• InChI: InChI=1S/C20H29N3O4.ClH/c1-13(21)18(24)22-12-15-7-9-16(10-8-15)19(25)23-17(20(26)27)11-14-5-3-2-4-6-14;/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,24)(H,23,25)(H,26,27);1H/t13-,15-,16-,17+;/m1./s1
• InChIKey: RYUUNJLFFCTFEX-LJPFFJIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164267863
• PubChem CID: 24761172

CALCULATED PROPERTIES

• Acid pKa: 3.8130138
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9734847
• LogD (pH = 7.4): -1.0057735
• Log P: -0.96963423
• Molar Refractivity: 101.1175 cm^3
• Polarizability: 39.8558 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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