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

• ChemBase ID: 212708
• Molecular Formular: C17H32ClN3O4
• Molecular Mass: 377.90668
• Monoisotopic Mass: 377.2081342
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(CC)C)CC1.Cl
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C)N)C.Cl
• InChI: InChI=1S/C17H31N3O4.ClH/c1-4-10(2)14(18)16(22)19-9-12-5-7-13(8-6-12)15(21)20-11(3)17(23)24;/h10-14H,4-9,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24);1H/t10?,11-,12-,13-,14-;/m0./s1
• InChIKey: CIAPUGZPXCQIRL-NXPSQFHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268618
• PubChem CID: 52994165

CALCULATED PROPERTIES

• Acid pKa: 3.7760224
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2976581
• LogD (pH = 7.4): -1.3214946
• Log P: -1.2939391
• Molar Refractivity: 90.0951 cm^3
• Polarizability: 35.810993 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: Rare Derivatives of Natural Compounds