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

• ChemBase ID: 39351
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: KAHQBNUMNOJEPZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-methylphenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(4-methylphenyl)-butyric acid; (S)-3-(Boc-amino)-4-(4-methylphenyl)butyric acid; Boc-4-methyl-L-β-homophenylalanine; (S)-Boc-4-methyl-β-Homophe-OH; (S)-N-叔丁氧羰基-3-氨基-4-(4-甲基苯基)丁酸; Boc-4-甲基-L-β-高苯丙氨酸

Database IDs

• CAS Number: 270062-96-9
• MDL Number: MFCD01861026
• PubChem SID: 161002658; 24890011
• PubChem CID: 2761607

CALCULATED PROPERTIES

• Acid pKa: 4.6425996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2550068
• LogD (pH = 7.4): 0.4776194
• Log P: 3.1679573
• Molar Refractivity: 79.6548 cm^3
• Polarizability: 31.093845 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C16H23NO4

DETAILS

Sigma Aldrich - 94557

Packaging
500 mg in poly tube