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

• ChemBase ID: 38959
• Molecular Formular: C14H18ClNO5
• Molecular Mass: 315.74942
• Monoisotopic Mass: 315.08735036
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
• InChIKey: ZEMKCIHCRJIZOO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 192315-36-9
• MDL Number: MFCD02682260
• PubChem SID: 161002266
• PubChem CID: 21970632

CALCULATED PROPERTIES

• Acid pKa: 3.617614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99028444
• LogD (pH = 7.4): -0.5758639
• Log P: 2.8701918
• Molar Refractivity: 76.775 cm^3
• Polarizability: 30.092411 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false