2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid

C22H23N3O4 — CID 4835706

IUPAC2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-14(2)19(25-13-23-17-11-7-6-10-16(17)21(25)27)20(26)24-18(22(28)29)12-15-8-4-3-5-9-15/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyJKYJSAUDLNXLFH-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.41
Rot. Bonds7

About 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid

2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 4835706) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
PubChem CID4835706
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-14(2)19(25-13-23-17-11-7-6-10-16(17)21(25)27)20(26)24-18(22(28)29)12-15-8-4-3-5-9-15/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyJKYJSAUDLNXLFH-UHFFFAOYSA-N
XLogP2.41
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]acetic acid
CID 4834759
N-(2,4-dichlorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4906801
3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-(4-oxoquinazolin-3-yl)-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 844929
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
N-(4-bromo-2-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4899775
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
CID 4967103
3-(4-hydroxyphenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4887312

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid (CID 4835706) is 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid is CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)O)n1cnc2ccccc2c1=O.
What is the InChIKey of 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JKYJSAUDLNXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)19(25-13-23-17-11-7-6-10-16(17)21(25)27)20(26)24-18(22(28)29)12-15-8-4-3-5-9-15/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid?
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4835706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).