3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

C18H22N2O5S — CID 120532023

IUPAC3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cnc(C(C)C)s2)c(OC)c1
InChIInChI=1S/C18H22N2O5S/c1-10(2)18-19-9-15(26-18)17(23)20-13(8-16(21)22)12-6-5-11(24-3)7-14(12)25-4/h5-7,9-10,13H,8H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyUNSXTEIUOPRSJL-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.23
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 120532023) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID120532023
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cnc(C(C)C)s2)c(OC)c1
InChIInChI=1S/C18H22N2O5S/c1-10(2)18-19-9-15(26-18)17(23)20-13(8-16(21)22)12-6-5-11(24-3)7-14(12)25-4/h5-7,9-10,13H,8H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyUNSXTEIUOPRSJL-UHFFFAOYSA-N
XLogP3.23
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic 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-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 75396955
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 97337517
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120701936
3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 166325560
N-hydroxy-2-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 58418143
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 120532023) is 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cnc(C(C)C)s2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is UNSXTEIUOPRSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10(2)18-19-9-15(26-18)17(23)20-13(8-16(21)22)12-6-5-11(24-3)7-14(12)25-4/h5-7,9-10,13H,8H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 378.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120532023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).