2-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]acetic acid

• ChemBase ID: 211308
• Molecular Formular: C24H25N5O7
• Molecular Mass: 495.4846
• Monoisotopic Mass: 495.17539817
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O7/c25-19(30)11-10-17(21(33)26-13-20(31)32)27-22(34)18(12-14-6-2-1-3-7-14)29-23(35)15-8-4-5-9-16(15)28-24(29)36/h1-9,17-18H,10-13H2,(H2,25,30)(H,26,33)(H,27,34)(H,28,36)(H,31,32)/t17-,18-/m0/s1
• InChIKey: UIFCMNRIWMDBJS-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]acetic acid
• IUPAC Traditional name: [(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanamido]acetic acid

Database IDs

• PubChem SID: 164267218
• PubChem CID: 16403790

CALCULATED PROPERTIES

• Acid pKa: 3.6417966
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.3332287
• LogD (pH = 7.4): -2.8062465
• Log P: 0.521802
• Molar Refractivity: 126.5838 cm^3
• Polarizability: 47.787804 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds