4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid

C10H14ClNO2S — CID 115220996

IUPAC4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H14ClNO2S/c1-10(2,9(13)14)5-6-12-8-4-3-7(11)15-8/h3-4,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyIGWUMMPDNWABKZ-UHFFFAOYSA-N
MW247.75 g/mol
LogP3.31
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid

4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid (PubChem CID 115220996) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
PubChem CID115220996
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H14ClNO2S/c1-10(2,9(13)14)5-6-12-8-4-3-7(11)15-8/h3-4,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyIGWUMMPDNWABKZ-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chlorothiophen-2-yl)amino]butan-2-one
CID 115235367
2-[(5-chlorothiophen-2-yl)amino]-2-methylpropanoic acid
CID 115127738
4-amino-N-(5-chlorothiophen-2-yl)-2,2-dimethylbutanamide
CID 115156873
4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid
CID 115221831
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 114285508
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
4-[(5-chlorothiophen-2-yl)amino]-3-hydroxybutanoic acid
CID 115122846
4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
CID 122127436
methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate
CID 115252983
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid (CID 115220996) is 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid is CC(C)(CCNc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is IGWUMMPDNWABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-10(2,9(13)14)5-6-12-8-4-3-7(11)15-8/h3-4,12H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid?
4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 247.75 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 115220996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).