(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid

C21H21N3O5 — CID 135625145

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H21N3O5/c25-14-10-8-13(9-11-14)12-17(21(28)29)23-19(26)7-3-6-18-22-16-5-2-1-4-15(16)20(27)24-18/h1-2,4-5,8-11,17,25H,3,6-7,12H2,(H,23,26)(H,28,29)(H,22,24,27)/t17-/m1/s1
InChIKeyZKASVHPMGRSRSW-QGZVFWFLSA-N
MW395.42 g/mol
LogP1.76
Rot. Bonds8

About (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid (PubChem CID 135625145) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
PubChem CID135625145
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H21N3O5/c25-14-10-8-13(9-11-14)12-17(21(28)29)23-19(26)7-3-6-18-22-16-5-2-1-4-15(16)20(27)24-18/h1-2,4-5,8-11,17,25H,3,6-7,12H2,(H,23,26)(H,28,29)(H,22,24,27)/t17-/m1/s1
InChIKeyZKASVHPMGRSRSW-QGZVFWFLSA-N
XLogP1.76
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
CID 135625144
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid
CID 136990447
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135925520
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137306027
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
4-(4-oxo-3H-quinazolin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 137285634
4-(4-oxo-3H-quinazolin-2-yl)-N-(3-propan-2-ylphenyl)butanamide
CID 135888514
4-hydroxy-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135767696
3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid (CID 135625145) is (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid?
The InChIKey is ZKASVHPMGRSRSW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-14-10-8-13(9-11-14)12-17(21(28)29)23-19(26)7-3-6-18-22-16-5-2-1-4-15(16)20(27)24-18/h1-2,4-5,8-11,17,25H,3,6-7,12H2,(H,23,26)(H,28,29)(H,22,24,27)/t17-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid has a molecular weight of 395.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 135625145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).