2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid

C9H12ClNO2S — CID 84697288

IUPAC2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid
SMILESCc1sc(C)c(CC(N)C(=O)O)c1Cl
InChIInChI=1S/C9H12ClNO2S/c1-4-6(3-7(11)9(12)13)8(10)5(2)14-4/h7H,3,11H2,1-2H3,(H,12,13)
InChIKeyCOBFEMVDPXFSPE-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.97
Rot. Bonds3

About 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid

2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid (PubChem CID 84697288) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid
PubChem CID84697288
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid
SMILESCc1sc(C)c(CC(N)C(=O)O)c1Cl
InChIInChI=1S/C9H12ClNO2S/c1-4-6(3-7(11)9(12)13)8(10)5(2)14-4/h7H,3,11H2,1-2H3,(H,12,13)
InChIKeyCOBFEMVDPXFSPE-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)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

2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(2,4-dichloro-1,3-thiazol-5-yl)propanoic acid
CID 126971238
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(5-chloro-1,3-thiazol-2-yl)propanoic acid
CID 107124426
(2S)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458720

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid (CID 84697288) is 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid is Cc1sc(C)c(CC(N)C(=O)O)c1Cl.
What is the InChIKey of 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid?
The InChIKey is COBFEMVDPXFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-4-6(3-7(11)9(12)13)8(10)5(2)14-4/h7H,3,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid?
2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid has a molecular weight of 233.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid is sourced from PubChem (CID 84697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).