2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid

C17H18ClNO3S — CID 120977929

IUPAC2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
SMILESCCC(NC(=O)C(C)c1cccs1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3S/c1-3-17(16(21)22,12-6-8-13(18)9-7-12)19-15(20)11(2)14-5-4-10-23-14/h4-11H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAOVDJZCBLQQYJV-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid

2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid (PubChem CID 120977929) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
PubChem CID120977929
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
SMILESCCC(NC(=O)C(C)c1cccs1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3S/c1-3-17(16(21)22,12-6-8-13(18)9-7-12)19-15(20)11(2)14-5-4-10-23-14/h4-11H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAOVDJZCBLQQYJV-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
CID 61001317
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
N-(2-amino-2-ethylbutyl)-2-thiophen-2-ylpropanamide
CID 119641253
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-ethylphenyl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]butanoic acid
CID 155969124

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid (CID 120977929) is 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid is CCC(NC(=O)C(C)c1cccs1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid?
The InChIKey is AOVDJZCBLQQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-3-17(16(21)22,12-6-8-13(18)9-7-12)19-15(20)11(2)14-5-4-10-23-14/h4-11H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid?
2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid has a molecular weight of 351.86 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 120977929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).