(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid

C23H24ClN3O5S — CID 2568266

IUPAC(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H24ClN3O5S/c1-12(2)20(22(30)31)26-19(28)11-33-23-25-16-8-6-5-7-14(16)21(29)27(23)17-9-13(3)15(24)10-18(17)32-4/h5-10,12,20H,11H2,1-4H3,(H,26,28)(H,30,31)/t20-/m1/s1
InChIKeyZMMFCKDOXVCESW-HXUWFJFHSA-N
MW489.98 g/mol
LogP3.67
Rot. Bonds8

About (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 2568266) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID2568266
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H24ClN3O5S/c1-12(2)20(22(30)31)26-19(28)11-33-23-25-16-8-6-5-7-14(16)21(29)27(23)17-9-13(3)15(24)10-18(17)32-4/h5-10,12,20H,11H2,1-4H3,(H,26,28)(H,30,31)/t20-/m1/s1
InChIKeyZMMFCKDOXVCESW-HXUWFJFHSA-N
XLogP3.67
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16503573
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 4782023
methyl (2R)-2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 7214507
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
CID 2595488
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43023924
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
3-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid (CID 2568266) is (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid is COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nc2ccccc2c1=O.
What is the InChIKey of (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZMMFCKDOXVCESW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-12(2)20(22(30)31)26-19(28)11-33-23-25-16-8-6-5-7-14(16)21(29)27(23)17-9-13(3)15(24)10-18(17)32-4/h5-10,12,20H,11H2,1-4H3,(H,26,28)(H,30,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 489.98 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 2568266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).