(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid

• ChemBase ID: 39327
• Molecular Formular: C15H19Cl2NO4
• Molecular Mass: 348.22166
• Monoisotopic Mass: 347.06911345
• SMILES: c1c(ccc(c1Cl)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1
• InChIKey: HGGWEUIYPYFHNX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2,4-dichlorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(2,4-dichlorophenyl)butyric acid

Database IDs

• CAS Number: 270063-48-4
• MDL Number: MFCD01861044
• PubChem SID: 161002634
• PubChem CID: 2761635

CALCULATED PROPERTIES

• Acid pKa: 4.1742215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5195131
• LogD (pH = 7.4): 0.81179506
• Log P: 3.8626254
• Molar Refractivity: 84.2232 cm^3
• Polarizability: 33.179386 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false