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

• ChemBase ID: 214014
• Molecular Formular: C22H34ClN3O4
• Molecular Mass: 439.97606
• Monoisotopic Mass: 439.22378426
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C(C)C)CC1.Cl
• Canonical SMILES: N[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C22H33N3O4.ClH/c1-14(2)19(23)21(27)24-13-16-8-10-17(11-9-16)20(26)25-18(22(28)29)12-15-6-4-3-5-7-15;/h3-7,14,16-19H,8-13,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29);1H/t16-,17-,18-,19+;/m0./s1
• InChIKey: XDNIBWAYBNKZPG-PJVLVBBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269924
• PubChem CID: 24747949

CALCULATED PROPERTIES

• Acid pKa: 3.8130167
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.08638341
• LogD (pH = 7.4): -0.10911102
• Log P: -0.082246564
• Molar Refractivity: 110.1131 cm^3
• Polarizability: 43.530342 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds