(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

C23H22N4O6 — CID 29146333

About (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 29146333) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 29146333
• Molecular Formula: C23H22N4O6
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.15
• IUPAC Name: (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
• InChI: InChI=1S/C23H22N4O6/c1-12(28)19(22(31)32)26-20(29)18(10-13-11-24-16-8-4-2-6-14(13)16)27-21(30)15-7-3-5-9-17(15)25-23(27)33/h2-9,11-12,18-19,24,28H,10H2,1H3,(H,25,33)(H,26,29)(H,31,32)/t12-,18-,19-/m1/s1
• InChIKey: HVOXVMJQPASPIQ-QQGDVQBRSA-N
• XLogP: 0.91
• TPSA: 157.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 29146333) is (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O.

What is the InChIKey of (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is HVOXVMJQPASPIQ-QQGDVQBRSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-12(28)19(22(31)32)26-20(29)18(10-13-11-24-16-8-4-2-6-14(13)16)27-21(30)15-7-3-5-9-17(15)25-23(27)33/h2-9,11-12,18-19,24,28H,10H2,1H3,(H,25,33)(H,26,29)(H,31,32)/t12-,18-,19-/m1/s1.

What are the key properties of (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 450.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 29146333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).