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

• ChemBase ID: 207314
• Molecular Formular: C21H21N3O7
• Molecular Mass: 427.40734
• Monoisotopic Mass: 427.13795003
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H21N3O7/c22-21(29)23-9-3-6-16(19(26)27)24-18(25)11-30-12-7-8-14-13-4-1-2-5-15(13)20(28)31-17(14)10-12/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,24,25)(H,26,27)(H3,22,23,29)/t16-/m0/s1
• InChIKey: LXZFBMZQXNSFRB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263224
• PubChem CID: 1779349

CALCULATED PROPERTIES

• Acid pKa: 3.447169
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.4244536
• LogD (pH = 7.4): -2.7725508
• Log P: 0.6179522
• Molar Refractivity: 107.616 cm^3
• Polarizability: 42.650124 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