(2S)-2-[({7-hydroxy-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-8-yl}methyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 219485
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(=O)c2c(nc3n1CCC3)ccc(c2CN[C@H](C(=O)O)Cc1ccccc1)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NCc1c(O)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O4/c25-17-9-8-15-19(20(26)24-10-4-7-18(24)23-15)14(17)12-22-16(21(27)28)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,16,22,25H,4,7,10-12H2,(H,27,28)/t16-/m0/s1
• InChIKey: JKZZURNHMKBUEG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({7-hydroxy-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-8-yl}methyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[({7-hydroxy-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-8-yl}methyl)amino]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164275395
• PubChem CID: 16409389

CALCULATED PROPERTIES

• Acid pKa: 1.1529901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.30163416
• LogD (pH = 7.4): -0.55102634
• Log P: -0.30626824
• Molar Refractivity: 105.6083 cm^3
• Polarizability: 39.39403 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds