2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid

C16H19N3O5 — CID 4836848

IUPAC2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(2)12(13(20)17-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)18-16(19)24/h4-9,12H,1-3H3,(H,17,20)(H,18,24)(H,22,23)
InChIKeyAXIYOGOLDWIKAJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.48
Rot. Bonds5

About 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid

2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid (PubChem CID 4836848) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
PubChem CID4836848
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(2)12(13(20)17-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)18-16(19)24/h4-9,12H,1-3H3,(H,17,20)(H,18,24)(H,22,23)
InChIKeyAXIYOGOLDWIKAJ-UHFFFAOYSA-N
XLogP0.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
N-(1H-benzimidazol-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4912276
methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate
CID 4838492
N-(3-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4904308
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4909904
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid (CID 4836848) is 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid is CC(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is AXIYOGOLDWIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-8(2)12(13(20)17-9(3)15(22)23)19-14(21)10-6-4-5-7-11(10)18-16(19)24/h4-9,12H,1-3H3,(H,17,20)(H,18,24)(H,22,23).
What are the key properties of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid?
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 4836848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).