3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

C12H16ClNO3S — CID 119228319

IUPAC3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-8(12(16)17)6-14(2)11(15)4-3-10-5-9(13)7-18-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyZUTUKIQBFRJBRY-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.51
Rot. Bonds6

About 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid

3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228319) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228319
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-8(12(16)17)6-14(2)11(15)4-3-10-5-9(13)7-18-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyZUTUKIQBFRJBRY-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic 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

N-(3-amino-4-methylpentyl)-3-(4-chlorothiophen-2-yl)-N-methylpropanamide
CID 119659793
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267
2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 79426680
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
3-(4-chlorothiophen-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443256
2-methyl-3-[methyl-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoyl]amino]propanoic acid
CID 119228121
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
2-[(4-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 79428007
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
2-methyl-3-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 55008249
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid (CID 119228319) is 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CCc1cc(Cl)cs1)C(=O)O.
What is the InChIKey of 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZUTUKIQBFRJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(12(16)17)6-14(2)11(15)4-3-10-5-9(13)7-18-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 289.78 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).