(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

• ChemBase ID: 38968
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC)O
• Canonical SMILES: COc1cc(ccc1O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO6/c1-15(2,3)22-14(20)16-10(13(18)19)7-9-5-6-11(17)12(8-9)21-4/h5-6,8,10,17H,7H2,1-4H3,(H,16,20)(H,18,19)/t10-/m0/s1
• InChIKey: DVQDNEXWFJBUAV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• Synonyms: Boc-3-methoxy-L-tyrosine

Database IDs

• CAS Number: 141900-23-4
• MDL Number: MFCD02682280
• PubChem SID: 161002275
• PubChem CID: 46737393

CALCULATED PROPERTIES

• Acid pKa: 3.6124768
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22514021
• LogD (pH = 7.4): -1.2313968
• Log P: 2.108476
• Molar Refractivity: 78.4334 cm^3
• Polarizability: 30.691896 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false