(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase ID: 199041
• Molecular Formular: C21H27N3O7
• Molecular Mass: 433.45498
• Monoisotopic Mass: 433.18490022
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C21H27N3O7/c1-11-13-6-8-16(30-3)12(2)18(13)31-20(28)14(11)7-9-17(25)24-15(19(26)27)5-4-10-23-21(22)29/h6,8,15H,4-5,7,9-10H2,1-3H3,(H,24,25)(H,26,27)(H3,22,23,29)/t15-/m0/s1
• InChIKey: NFJJOJBDOUCKFD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164254951
• PubChem CID: 1754085

CALCULATED PROPERTIES

• Acid pKa: 3.5529985
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.165441
• LogD (pH = 7.4): -2.5836186
• Log P: 0.77526313
• Molar Refractivity: 110.6886 cm^3
• Polarizability: 42.594715 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds