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

• ChemBase ID: 39347
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: XHNLLTGZBXJRGH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(4-chlorophenyl)-butyric acid; (S)-3-(Boc-amino)-4-(4-chlorophenyl)butyric acid; Boc-4-chloro-L-β-homophenylalanine; (S)-Boc-4-chloro-β-Homophe-OH; (S)-3-(Boc-氨基)-4-(4-氯苯基)丁酸; Boc-4-氯-L-β-高苯丙氨酸; (S)-Boc-4-氯-β-高苯丙氨酸

Database IDs

• CAS Number: 270596-42-4
• MDL Number: MFCD01318372
• PubChem SID: 161002654; 24887895
• PubChem CID: 2761571

CALCULATED PROPERTIES

• Acid pKa: 4.360625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.090554
• LogD (pH = 7.4): 0.34054103
• Log P: 3.2585807
• Molar Refractivity: 79.4184 cm^3
• Polarizability: 31.242609 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H20ClNO4

DETAILS

Sigma Aldrich - 81771

Packaging
500 mg in poly tube