(2S)-5-(carbamoylamino)-2-[(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4-methylpentanamido]pentanoic acid

• ChemBase ID: 215693
• Molecular Formular: C22H30N6O7
• Molecular Mass: 490.5096
• Monoisotopic Mass: 490.21759733
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H30N6O7/c1-12(2)10-16(18(30)26-15(20(32)33)8-5-9-24-21(23)34)25-17(29)11-28-19(31)13-6-3-4-7-14(13)27-22(28)35/h3-4,6-7,12,15-16H,5,8-11H2,1-2H3,(H,25,29)(H,26,30)(H,27,35)(H,32,33)(H3,23,24,34)/t15-,16-/m0/s1
• InChIKey: AKLSCZKOWTYLQB-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164271603
• PubChem CID: 16406257

CALCULATED PROPERTIES

• Molar Refractivity: 123.8575 cm^3
• Polarizability: 46.7639 Å^3
• Polar Surface Area: 200.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 3.8965867
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.4204754
• LogD (pH = 7.4): -3.0268898
• Log P: 0.18851084

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds