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

• ChemBase ID: 141845
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: DNXONWHJJNOKEU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(3-methoxyphenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid; Boc-3-methoxy-D-β-phenylalanine; (S)-Boc-3-methoxy-β-Phe-OH; BOC-(S)-3-AMINO-3-(3-METHOXY-PHENYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-(3-甲氧苯基)丙酸; Boc-3-甲氧基-D-β-苯丙氨酸

Database IDs

• CAS Number: 499995-77-6
• MDL Number: MFCD03427899
• PubChem SID: 24879784; 162236079
• PubChem CID: 7010246

CALCULATED PROPERTIES

• Acid pKa: 4.265998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9517685
• LogD (pH = 7.4): -0.77928096
• Log P: 2.2082036
• Molar Refractivity: 76.3218 cm^3
• Polarizability: 30.037977 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• 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); 98%
• Empirical Formula (Hill Notation): C15H21NO5

DETAILS

Sigma Aldrich - 55894

Packaging
500 mg in poly tube