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

• ChemBase ID: 141862
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(8-12(17)18)9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: VHBNWQLIRVDMMR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(4-hydroxyphenyl)propionic acid; Boc-D-β-tyrosine; (S)-Boc-β-Tyr-OH; BOC-(S)-3-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-(4-羟基苯基)丙酸; Boc-D-β-酪氨酸

Database IDs

• CAS Number: 499995-80-1
• MDL Number: MFCD03427903
• PubChem SID: 162236096; 24880526
• PubChem CID: 7023249

CALCULATED PROPERTIES

• Acid pKa: 4.209593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.75265616
• LogD (pH = 7.4): -0.9681253
• Log P: 2.0623095
• Molar Refractivity: 71.8395 cm^3
• Polarizability: 28.139067 Å^3
• Polar Surface Area: 95.86 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); 98%
• Empirical Formula (Hill Notation): C14H19NO5

DETAILS

Sigma Aldrich - 56996

Packaging
500 mg in poly bottle