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

• ChemBase ID: 218641
• Molecular Formular: C16H22ClN3O4
• Molecular Mass: 355.81658
• Monoisotopic Mass: 355.12988388
• SMILES: C(=O)(N[C@H](C(=O)O)C)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H22ClN3O4/c1-9(18)15(22)19-8-12(11-3-5-13(17)6-4-11)7-14(21)20-10(2)16(23)24/h3-6,9-10,12H,7-8,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,12-/m0/s1
• InChIKey: BLLKFLFCKNBXOL-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274551
• PubChem CID: 16408594

CALCULATED PROPERTIES

• Acid pKa: 3.335512
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8568908
• LogD (pH = 7.4): -1.8939844
• Log P: -1.8563559
• Molar Refractivity: 89.424 cm^3
• Polarizability: 35.148617 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds