(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]butanoic acid

• ChemBase ID: 210311
• Molecular Formular: C24H23N5O6
• Molecular Mass: 477.46932
• Monoisotopic Mass: 477.16483348
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N5O6/c25-20(30)10-9-18(23(33)34)27-21(31)19(11-13-12-26-16-7-3-1-5-14(13)16)29-22(32)15-6-2-4-8-17(15)28-24(29)35/h1-8,12,18-19,26H,9-11H2,(H2,25,30)(H,27,31)(H,28,35)(H,33,34)/t18-,19-/m0/s1
• InChIKey: JOMMSJXUXGJPOT-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164266221
• PubChem CID: 1791177

CALCULATED PROPERTIES

• Acid pKa: 3.4618573
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.3024803
• LogD (pH = 7.4): -1.660631
• Log P: 1.7258472
• Molar Refractivity: 124.8668 cm^3
• Polarizability: 47.9885 Å^3
• Polar Surface Area: 174.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds