3-{[(tert-butoxy)carbonyl]amino}-2-methylbenzoic acid

• ChemBase ID: 38789
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(c(cccc1NC(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: YFZNLQZFKWVDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2-methylbenzoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2-methylbenzoic acid
• Synonyms: Boc-3-amino-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD01861303
• PubChem SID: 161002096
• PubChem CID: 10377467

CALCULATED PROPERTIES

• Acid pKa: 3.8145864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3671026
• LogD (pH = 7.4): -0.20041269
• Log P: 3.0552113
• Molar Refractivity: 68.6476 cm^3
• Polarizability: 25.55199 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false