[(pentan-3-yl)carbamoyl]formic acid

• ChemBase ID: 37679
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(=O)O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C(=O)O)CC
• InChI: InChI=1S/C7H13NO3/c1-3-5(4-2)8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: JEHWLPWXBVPHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentan-3-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(pentan-3-yl)carbamoyl]formic acid
• Synonyms: [(1-Ethylpropyl)amino](oxo)acetic acid

Database IDs

• MDL Number: MFCD12028232
• PubChem SID: 161000986
• PubChem CID: 25220598

CALCULATED PROPERTIES

• Acid pKa: 3.388053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.15118
• LogD (pH = 7.4): -2.4404414
• Log P: 0.9714097
• Molar Refractivity: 39.3729 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false