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

• ChemBase ID: 813578
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: N([C@@H](Cc1c(cc(cc1)Cl)Cl)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: KSDWBXFRQWMWHO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114873-04-0

CALCULATED PROPERTIES

• Acid pKa: 3.6255481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9070958
• LogD (pH = 7.4): 0.4438463
• Log P: 3.7778018
• Molar Refractivity: 79.5989 cm^3
• Polarizability: 31.356306 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%