4-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 240201
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(NCC(CC(=O)O)C)OC(C)(C)C
• Canonical SMILES: CC(CC(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-7(5-8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
• InChIKey: FNYRVJJDNPAVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD22382017
• PubChem SID: 164296111
• PubChem CID: 53809321

CALCULATED PROPERTIES

• Acid pKa: 4.6095133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2932068
• LogD (pH = 7.4): -1.4831576
• Log P: 1.2352686
• Molar Refractivity: 54.8024 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%