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

C21H20N3O5- — CID 135625144

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
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)/p-1/t17-/m1/s1
InChIKeyZKASVHPMGRSRSW-QGZVFWFLSA-M
MW394.41 g/mol
LogP0.43
Rot. Bonds8

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

(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate (PubChem CID 135625144) has the molecular formula C21H20N3O5- and a molecular weight of 394.41 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
PubChem CID135625144
Molecular FormulaC21H20N3O5-
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate
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)/p-1/t17-/m1/s1
InChIKeyZKASVHPMGRSRSW-QGZVFWFLSA-M
XLogP0.43
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
CID 135625145
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-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137306027
N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135901571
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 9292200
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate (CID 135625144) is (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate 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]propanoate?
The InChIKey is ZKASVHPMGRSRSW-QGZVFWFLSA-M. 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)/p-1/t17-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate?
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoate has a molecular weight of 394.41 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]propanoate is sourced from PubChem (CID 135625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).