2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid

C24H29N3O3S — CID 59723845

IUPAC2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid
SMILESCCCc1nc2ccccc2c(=O)n1CCCNc1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-8-21-26-20-10-6-5-9-19(20)22(28)27(21)16-7-15-25-17-11-13-18(14-12-17)31-24(2,3)23(29)30/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3,(H,29,30)
InChIKeyWABWVUOVYWVAJK-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.81
Rot. Bonds10

About 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid (PubChem CID 59723845) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid
PubChem CID59723845
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid
SMILESCCCc1nc2ccccc2c(=O)n1CCCNc1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-8-21-26-20-10-6-5-9-19(20)22(28)27(21)16-7-15-25-17-11-13-18(14-12-17)31-24(2,3)23(29)30/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3,(H,29,30)
InChIKeyWABWVUOVYWVAJK-UHFFFAOYSA-N
XLogP4.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxybutyl)-2-propylquinazolin-4-one
CID 59723833
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
3-(3-butyl-4-oxoquinazolin-2-yl)propanoic acid
CID 61394549
2-ethyl-3-pentylquinazolin-4-one
CID 529110
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-propylquinazolin-4-one
CID 4253765
3-(2-hydroxyethyl)-2-[2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]ethyl]quinazolin-4-one
CID 139233007
2-benzyl-3-butylquinazolin-4-one
CID 12563436
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
2-amino-2-methyl-5-(2-propylbenzimidazol-1-yl)pentanoic acid
CID 115970980
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
3-(3-chloropropyl)-2-ethylquinazolin-4-one
CID 59723865
2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
CID 59723923

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid (CID 59723845) is 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid is CCCc1nc2ccccc2c(=O)n1CCCNc1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid?
The InChIKey is WABWVUOVYWVAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-8-21-26-20-10-6-5-9-19(20)22(28)27(21)16-7-15-25-17-11-13-18(14-12-17)31-24(2,3)23(29)30/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid has a molecular weight of 439.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59723845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).