6-{[1-(5-carboxypentyl)-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}hexanoic acid

• ChemBase ID: 183837
• Molecular Formular: C16H23ClN2O6
• Molecular Mass: 374.81662
• Monoisotopic Mass: 374.12446415
• SMILES: C1(=C(C(=O)N(C1=O)CCCCCC(=O)O)Cl)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC1=C(Cl)C(=O)N(C1=O)CCCCCC(=O)O
• InChI: InChI=1S/C16H23ClN2O6/c17-13-14(18-9-5-1-3-7-11(20)21)16(25)19(15(13)24)10-6-2-4-8-12(22)23/h18H,1-10H2,(H,20,21)(H,22,23)
• InChIKey: OXEVUIBAIQTMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(5-carboxypentyl)-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}hexanoic acid
• IUPAC Traditional name: 6-{[1-(5-carboxypentyl)-4-chloro-2,5-dioxopyrrol-3-yl]amino}hexanoic acid

Database IDs

• PubChem SID: 164239747
• PubChem CID: 3839871

CALCULATED PROPERTIES

• Acid pKa: 3.766907
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.8330269
• LogD (pH = 7.4): -5.1833
• Log P: 1.0390564
• Molar Refractivity: 90.9209 cm^3
• Polarizability: 34.75621 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds