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

• ChemBase ID: 38970
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)C
• InChI: InChI=1S/C15H21NO4/c1-10-6-5-7-11(8-10)9-12(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: HBBXWMALJNZDOM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid
• Synonyms: 3-Methyl-L-phenylalanine, N-BOC protected; Boc-3-methyl-L-phenylalanine; Boc-Phe(3-Me)-OH; Boc-3-methyl-L-phenylalanine; Boc-L-3-甲基苯丙氨酸

Database IDs

• CAS Number: 114873-06-2
• MDL Number: MFCD01862944
• Beilstein Number: 8989098
• PubChem SID: 24849000; 161002277
• PubChem CID: 2761470

CALCULATED PROPERTIES

• Acid pKa: 4.1369863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7046403
• LogD (pH = 7.4): 0.007808175
• Log P: 3.083134
• Molar Refractivity: 75.0305 cm^3
• Polarizability: 29.25822 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; 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% (TLC)
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 15002

Packaging
1 g in poly tube