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

• ChemBase ID: 812492
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: C(=O)(C[C@@H](c1c(cc(cc1)Cl)Cl)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1Cl)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)9-5-4-8(15)6-10(9)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: FYFDBWTUQWRLDK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,4-dichlorophenyl)propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(2,4-DICHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 499995-81-2

CALCULATED PROPERTIES

• Acid pKa: 4.0611687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1231134
• LogD (pH = 7.4): 0.45102063
• Log P: 3.573964
• Molar Refractivity: 79.4682 cm^3
• Polarizability: 31.356026 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%