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

• ChemBase ID: 157264
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: Cc1ccccc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: WWDMSBGBNGEQDH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(2-methylphenyl)propionic acid; Boc-2-methyl-D-β-phenylalanine; (S)-Boc-2-methyl-β-Phe-OH; (S)-3-(Boc-氨基)-3-(2-甲基苯基)丙酸; Boc-2-甲基-D-β-苯丙氨酸

Database IDs

• CAS Number: 499995-74-3
• MDL Number: MFCD03427895
• PubChem SID: 24845984; 162251401
• PubChem CID: 7010248

CALCULATED PROPERTIES

• Acid pKa: 4.5698743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9020312
• LogD (pH = 7.4): 0.12764794
• Log P: 2.879296
• Molar Refractivity: 74.8998 cm^3
• Polarizability: 29.256067 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)
• Empirical Formula (Hill Notation): C15H21NO4