(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-dichlorophenyl)propanoic acid

• ChemBase ID: 809350
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: C(=O)([C@H](Cc1cc(cc(c1)Cl)Cl)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(Cl)cc(c1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: VKAOZRGFKAVEKA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
• Synonyms: (2S)-3-(3,5-DICHLOROPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6257567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.907297
• LogD (pH = 7.4): 0.4439219
• Log P: 3.7778018
• Molar Refractivity: 79.5989 cm^3
• Polarizability: 31.354307 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%