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

• ChemBase ID: 214858
• Molecular Formular: C28H32N4O8
• Molecular Mass: 552.57568
• Monoisotopic Mass: 552.222014
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O8/c1-15-18-10-11-22(33)16(2)24(18)40-27(38)19(15)14-23(34)31-21(13-17-7-4-3-5-8-17)25(35)32-20(26(36)37)9-6-12-30-28(29)39/h3-5,7-8,10-11,20-21,33H,6,9,12-14H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H3,29,30,39)/t20-,21-/m0/s1
• InChIKey: LQBFLYKFUMMQIK-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270768
• PubChem CID: 16405527

CALCULATED PROPERTIES

• Acid pKa: 3.8224497
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.37672657
• LogD (pH = 7.4): -2.0090897
• Log P: 1.3046077
• Molar Refractivity: 143.5217 cm^3
• Polarizability: 55.149483 Å^3
• Polar Surface Area: 197.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds