2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid

C12H16ClNO3S — CID 119199335

IUPAC2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-3-12(2,11(16)17)14-10(15)5-4-9-6-8(13)7-18-9/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPVHJQDUMTNREEM-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid

2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199335) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
PubChem CID119199335
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCc1cc(Cl)cs1)C(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-3-12(2,11(16)17)14-10(15)5-4-9-6-8(13)7-18-9/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPVHJQDUMTNREEM-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-(4-chlorothiophen-2-yl)propanamide;hydrochloride
CID 119523677
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(4-chlorothiophen-2-yl)propanamide
CID 119599230
3-(4-chlorothiophen-2-yl)-N-(2-hydroxy-2,3-dimethylpentyl)propanamide
CID 111478082
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119166898
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79793673
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(4-chlorothiophen-2-yl)propanamide
CID 111434747
4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546620
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid (CID 119199335) is 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCc1cc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is PVHJQDUMTNREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-3-12(2,11(16)17)14-10(15)5-4-9-6-8(13)7-18-9/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid?
2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 289.78 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).