(2S)-2-[(3R)-4-(2-aminoacetamido)-3-(4-chlorophenyl)butanamido]-3-(1H-indol-3-yl)propanoic acid hydrochloride

• ChemBase ID: 217953
• Molecular Formular: C23H26Cl2N4O4
• Molecular Mass: 493.38294
• Monoisotopic Mass: 492.13311069
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)CN)C(=O)O.Cl
• Canonical SMILES: NCC(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C23H25ClN4O4.ClH/c24-17-7-5-14(6-8-17)15(12-27-22(30)11-25)10-21(29)28-20(23(31)32)9-16-13-26-19-4-2-1-3-18(16)19;/h1-8,13,15,20,26H,9-12,25H2,(H,27,30)(H,28,29)(H,31,32);1H/t15-,20-;/m0./s1
• InChIKey: IUPDWYCMFZSXDN-QNNMEKCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3R)-4-(2-aminoacetamido)-3-(4-chlorophenyl)butanamido]-3-(1H-indol-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(3R)-4-(2-aminoacetamido)-3-(4-chlorophenyl)butanamido]-3-(1H-indol-3-yl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164273863
• PubChem CID: 44667588

CALCULATED PROPERTIES

• Acid pKa: 3.5423162
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.6711683
• LogD (pH = 7.4): -0.7347855
• Log P: -0.6704985
• Molar Refractivity: 120.6356 cm^3
• Polarizability: 48.02084 Å^3
• Polar Surface Area: 137.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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