2-[(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]acetic acid hydrochloride

• ChemBase ID: 217961
• Molecular Formular: C15H21Cl2N3O4
• Molecular Mass: 378.25094
• Monoisotopic Mass: 377.09091153
• SMILES: C(=O)(NC[C@H](CC(=O)NCC(=O)O)c1ccc(cc1)Cl)[C@@H](N)C.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C)NCC(=O)O.Cl
• InChI: InChI=1S/C15H20ClN3O4.ClH/c1-9(17)15(23)19-7-11(6-13(20)18-8-14(21)22)10-2-4-12(16)5-3-10;/h2-5,9,11H,6-8,17H2,1H3,(H,18,20)(H,19,23)(H,21,22);1H/t9-,11-;/m0./s1
• InChIKey: VOHZFKJLBGMKER-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]acetic acid hydrochloride
• IUPAC Traditional name: [(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]acetic acid hydrochloride

Database IDs

• PubChem SID: 164273871
• PubChem CID: 44668115

CALCULATED PROPERTIES

• Acid pKa: 3.3073874
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4255455
• LogD (pH = 7.4): -2.4627907
• Log P: -2.4251153
• Molar Refractivity: 84.9301 cm^3
• Polarizability: 33.320915 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