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

• ChemBase ID: 38948
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
• InChIKey: UJEMVSDPTZRTIL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dihydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
• Synonyms: Boc-3,4-dihydroxy-L-phenylalanine

Database IDs

• CAS Number: 30033-24-0
• MDL Number: MFCD02682262
• PubChem SID: 161002255
• PubChem CID: 14217229

CALCULATED PROPERTIES

• Log P: 1.9625818
• Molar Refractivity: 73.9511 cm^3
• Polarizability: 28.79874 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.550101
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.019052848
• LogD (pH = 7.4): -1.4027872

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false