2-({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid

• ChemBase ID: 35611
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: C(=S)(N(Cc1cc(c(c(c1)OC)OC)OC)C1CCCC1)NCC(=O)O
• Canonical SMILES: COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C18H26N2O5S/c1-23-14-8-12(9-15(24-2)17(14)25-3)11-20(13-6-4-5-7-13)18(26)19-10-16(21)22/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,26)(H,21,22)
• InChIKey: IPIKQOUHVNUUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid
• IUPAC Traditional name: ({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid
• Synonyms: 2-[[Cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]-carbamothioyl]amino]acetic acid

Database IDs

• MDL Number: MFCD03450538
• PubChem SID: 160998918
• PubChem CID: 4369710

CALCULATED PROPERTIES

• Polarizability: 39.973267 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.6063912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3920101
• LogD (pH = 7.4): -1.0595976
• Log P: 2.2812085
• Molar Refractivity: 102.3236 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false