[(2-methylpropyl)carbamoyl]formic acid

• ChemBase ID: 37690
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(=O)O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)C(=O)O)C
• InChI: InChI=1S/C6H11NO3/c1-4(2)3-7-5(8)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: KTICXCJIBMTSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylpropyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2-methylpropyl)carbamoyl]formic acid
• Synonyms: (Isobutylamino)(oxo)acetic acid

Database IDs

• CAS Number: 75235-38-0
• MDL Number: MFCD01418401
• PubChem SID: 161000997
• PubChem CID: 7183006

CALCULATED PROPERTIES

• Acid pKa: 3.2805135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.822457
• LogD (pH = 7.4): -3.036754
• Log P: 0.39728504
• Molar Refractivity: 34.9017 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false