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

• ChemBase ID: 213556
• Molecular Formular: C19H36ClN3O4
• Molecular Mass: 405.95984
• Monoisotopic Mass: 405.23943433
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(C)C)CC1.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)N)C.Cl
• InChI: InChI=1S/C19H35N3O4.ClH/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4;/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26);1H/t13-,14-,15-,16-;/m0./s1
• InChIKey: QZJSYNUUXKXABF-ORGRJDPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269466
• PubChem CID: 52994189

CALCULATED PROPERTIES

• Acid pKa: 3.9369988
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.49046662
• LogD (pH = 7.4): -0.51083994
• Log P: -0.48471192
• Molar Refractivity: 99.1677 cm^3
• Polarizability: 39.479443 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: Derivatives & analogs of Natural Compounds