2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride

C8H10ClNO3S — CID 71756870

IUPAC2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C8H9NO3S.ClH/c9-5(8(11)12)4-6(10)7-2-1-3-13-7;/h1-3,5H,4,9H2,(H,11,12);1H
InChIKeyFTIRMUXXJWVKGQ-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.15
Rot. Bonds4

About 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride

2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride (PubChem CID 71756870) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
PubChem CID71756870
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Name2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C8H9NO3S.ClH/c9-5(8(11)12)4-6(10)7-2-1-3-13-7;/h1-3,5H,4,9H2,(H,11,12);1H
InChIKeyFTIRMUXXJWVKGQ-UHFFFAOYSA-N
XLogP1.15
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 106702770
3-methyl-1-thiophen-2-ylhexane-1,4-dione
CID 14866583

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride (CID 71756870) is 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride is Cl.NC(CC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride?
The InChIKey is FTIRMUXXJWVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S.ClH/c9-5(8(11)12)4-6(10)7-2-1-3-13-7;/h1-3,5H,4,9H2,(H,11,12);1H.
What are the key properties of 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride?
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride has a molecular weight of 235.69 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride is sourced from PubChem (CID 71756870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).