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

• ChemBase ID: 140042
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: C[C@@H]([C@@H](c1ccc(cc1)Cl)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
• InChIKey: NGZGAVAHPCNQJR-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: (2S,3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid
• Synonyms: (2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid; (2S,3S)-3-(Boc-氨基)-2-甲基-3-(4-氯苯基)丙酸

Database IDs

• CAS Number: 1217457-67-4
• MDL Number: MFCD12546004
• PubChem SID: 162234287
• PubChem CID: 71310370

CALCULATED PROPERTIES

• Acid pKa: 4.2897034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2787187
• LogD (pH = 7.4): 0.5424393
• Log P: 3.5129056
• Molar Refractivity: 79.2379 cm^3
• Polarizability: 31.240177 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥93.0% (HPLC)
• Empirical Formula (Hill Notation): C15H20ClNO4

DETAILS

Sigma Aldrich - 690910

Packaging
250 mg in glass bottle