3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid

C9H13ClN2O2S — CID 115241562

IUPAC3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2O2S/c1-12(5-6(11)4-9(13)14)8-3-2-7(10)15-8/h2-3,6H,4-5,11H2,1H3,(H,13,14)
InChIKeyGQYSQQWXJUGVRM-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.64
Rot. Bonds5

About 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid

3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid (PubChem CID 115241562) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid
PubChem CID115241562
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C9H13ClN2O2S/c1-12(5-6(11)4-9(13)14)8-3-2-7(10)15-8/h2-3,6H,4-5,11H2,1H3,(H,13,14)
InChIKeyGQYSQQWXJUGVRM-UHFFFAOYSA-N
XLogP1.64
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic 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-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
4-amino-1-[(5-chlorothiophen-2-yl)-methylamino]butan-2-ol
CID 117039086
2-amino-N-(5-chlorothiophen-2-yl)-3-hydroxy-N-methylpropanamide
CID 115179707
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
1-[[(5-chlorothiophen-2-yl)-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242816
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
CID 115241535
3-amino-4-(5-ethyl-2-methoxy-N-methylanilino)butanoic acid
CID 115241577
3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115690
N'-(5-chlorothiophen-2-yl)-N,N'-dimethylmethanediamine
CID 115226650
3-amino-1-(5-chlorothiophen-2-yl)-1-methylurea
CID 115192475

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid (CID 115241562) is 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid is CN(CC(N)CC(=O)O)c1ccc(Cl)s1.
What is the InChIKey of 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid?
The InChIKey is GQYSQQWXJUGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-12(5-6(11)4-9(13)14)8-3-2-7(10)15-8/h2-3,6H,4-5,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid?
3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid has a molecular weight of 248.73 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid is sourced from PubChem (CID 115241562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).