4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid

C22H23N3O4 — CID 136990447

IUPAC4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-20(24-17(13-14-21(27)28)15-7-2-1-3-8-15)12-6-11-19-23-18-10-5-4-9-16(18)22(29)25-19/h1-5,7-10,17H,6,11-14H2,(H,24,26)(H,27,28)(H,23,25,29)
InChIKeyXYFREANDKCSZFS-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.97
Rot. Bonds9

About 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid

4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid (PubChem CID 136990447) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid
PubChem CID136990447
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-20(24-17(13-14-21(27)28)15-7-2-1-3-8-15)12-6-11-19-23-18-10-5-4-9-16(18)22(29)25-19/h1-5,7-10,17H,6,11-14H2,(H,24,26)(H,27,28)(H,23,25,29)
InChIKeyXYFREANDKCSZFS-UHFFFAOYSA-N
XLogP2.97
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
CID 135566841
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135560856
N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135901571
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135925520
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
CID 135625145
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
4-(4-oxo-3H-quinazolin-2-yl)-N-(3-propan-2-ylphenyl)butanamide
CID 135888514
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
CID 135625144
tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate
CID 136817033

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid (CID 136990447) is 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid?
The InChIKey is XYFREANDKCSZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-20(24-17(13-14-21(27)28)15-7-2-1-3-8-15)12-6-11-19-23-18-10-5-4-9-16(18)22(29)25-19/h1-5,7-10,17H,6,11-14H2,(H,24,26)(H,27,28)(H,23,25,29).
What are the key properties of 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid?
4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 136990447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).