2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid

C14H20ClNO3S — CID 119253210

IUPAC2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C14H20ClNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMNDOMSYZSRBGOG-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.20
Rot. Bonds8

About 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid

2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119253210) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119253210
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C14H20ClNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyMNDOMSYZSRBGOG-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic 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

2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(4-chlorothiophen-2-yl)propanamide
CID 111434747
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
3-(4-chlorothiophen-2-yl)-N-(2-hydroxy-2,3-dimethylpentyl)propanamide
CID 111478082
2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199335
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(4-chlorothiophen-2-yl)propanamide
CID 119599230
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
3-[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228319
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253768

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (CID 119253210) is 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)CCc1cc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is MNDOMSYZSRBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 317.84 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).