3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride

C8H12ClNO2S — CID 53397987

IUPAC3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cc1ccsc1
InChIInChI=1S/C8H11NO2S.ClH/c9-7(4-8(10)11)3-6-1-2-12-5-6;/h1-2,5,7H,3-4,9H2,(H,10,11);1H
InChIKeyQDZZLMYYGBIDFT-UHFFFAOYSA-N
MW221.71 g/mol
LogP1.51
Rot. Bonds4

About 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride

3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride (PubChem CID 53397987) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
PubChem CID53397987
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC Name3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cc1ccsc1
InChIInChI=1S/C8H11NO2S.ClH/c9-7(4-8(10)11)3-6-1-2-12-5-6;/h1-2,5,7H,3-4,9H2,(H,10,11);1H
InChIKeyQDZZLMYYGBIDFT-UHFFFAOYSA-N
XLogP1.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride 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

(3R)-3-amino-N-hydroxy-4-thiophen-3-ylbutanamide
CID 87509827
2-[(2-amino-3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 78069023
2-amino-N-(1-thiophen-3-ylpropan-2-yl)butanediamide
CID 54954197
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
3-(2-thiophen-3-ylethylsulfonyl)butanoic acid
CID 66113466
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
1-thiophen-3-ylheptan-2-amine
CID 61077742
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
1-thiophen-3-ylundecan-2-amine
CID 65427688
4-amino-1-thiophen-3-ylheptan-2-one
CID 116607941

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride?
The IUPAC name of 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride (CID 53397987) is 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride is Cl.NC(CC(=O)O)Cc1ccsc1.
What is the InChIKey of 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride?
The InChIKey is QDZZLMYYGBIDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.ClH/c9-7(4-8(10)11)3-6-1-2-12-5-6;/h1-2,5,7H,3-4,9H2,(H,10,11);1H.
What are the key properties of 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride?
3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride has a molecular weight of 221.71 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride is sourced from PubChem (CID 53397987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).