2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid

C12H16ClNO3S — CID 120518542

IUPAC2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-4-12(3,11(16)17)14-10(15)7(2)8-5-6-9(13)18-8/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPUAMSRHAZPURGG-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid

2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid (PubChem CID 120518542) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
PubChem CID120518542
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-4-12(3,11(16)17)14-10(15)7(2)8-5-6-9(13)18-8/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPUAMSRHAZPURGG-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 119640650
2-(5-chlorothiophen-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111825737
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119405790
N-(1-aminohexan-2-yl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119665756
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
CID 120535867
2-(5-chlorothiophen-2-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]propanamide
CID 111830053
2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
CID 119199718
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
CID 119198929
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918
2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199788
N-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethylamino]propanamide
CID 112688580

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid (CID 120518542) is 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is PUAMSRHAZPURGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-4-12(3,11(16)17)14-10(15)7(2)8-5-6-9(13)18-8/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 289.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 120518542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).