(2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 206694
• Molecular Formular: C22H23N3O7
• Molecular Mass: 441.43392
• Monoisotopic Mass: 441.15360009
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H23N3O7/c1-12-17(9-8-14-13-5-2-3-6-15(13)21(29)32-19(12)14)31-11-18(26)25-16(20(27)28)7-4-10-24-22(23)30/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,25,26)(H,27,28)(H3,23,24,30)/t16-/m0/s1
• InChIKey: PQFYKVVBDPNVMA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164262604
• PubChem CID: 1776905

CALCULATED PROPERTIES

• Acid pKa: 3.5491765
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.81297815
• LogD (pH = 7.4): -2.2287354
• Log P: 1.1313736
• Molar Refractivity: 112.6572 cm^3
• Polarizability: 44.40949 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds