4-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)butanoic acid

• ChemBase ID: 23653
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C(=O)(NCC1OCCC1)c1cc(NC(=O)CCCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCCC(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H22N2O5/c20-15(7-2-8-16(21)22)19-13-5-1-4-12(10-13)17(23)18-11-14-6-3-9-24-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: ZXLSDMNSUJZOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)butanoic acid
• Synonyms: 5-Oxo-5-(3-{[(tetrahydro-2-furanylmethyl)amino]-carbonyl}anilino)pentanoic acid

Database IDs

• MDL Number: MFCD09441841
• PubChem SID: 160986960
• PubChem CID: 17202321

CALCULATED PROPERTIES

• Acid pKa: 3.916925
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.61610806
• LogD (pH = 7.4): -2.2314801
• Log P: 0.973293
• Molar Refractivity: 88.6451 cm^3
• Polarizability: 33.328716 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false