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

• ChemBase ID: 141830
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: ZPXVKCUGZBGIBW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(4-chlorophenyl)propionic acid; Boc-4-chloro-D-β-phenylalanine; (S)-Boc-4-chloro-β-Phe-OH; Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid; (S)-3-(Boc-氨基)-3-(4-氯苯基)丙酸; Boc-4-氯-D-β-苯丙氨酸; (S)-Boc-4-氯-β-Phe-OH

Database IDs

• CAS Number: 250249-85-5; 479064-90-9
• MDL Number: MFCD03427922
• PubChem SID: 24851593; 162236064
• PubChem CID: 7010269

CALCULATED PROPERTIES

• Acid pKa: 4.257534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7055259
• LogD (pH = 7.4): -0.023578051
• Log P: 2.9699194
• Molar Refractivity: 74.6634 cm^3
• Polarizability: 29.411491 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C14H18ClNO4

DETAILS

Sigma Aldrich - 19343

Packaging
500 mg in poly tube