2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid

C16H17NO3S — CID 115284115

IUPAC2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
SMILESCCC(C(=O)NC(C(=O)O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-2-12(11-7-4-3-5-8-11)15(18)17-14(16(19)20)13-9-6-10-21-13/h3-10,12,14H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyNKPRKACCVBJEED-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.18
Rot. Bonds6

About 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid

2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115284115) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115284115
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
SMILESCCC(C(=O)NC(C(=O)O)c1cccs1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-2-12(11-7-4-3-5-8-11)15(18)17-14(16(19)20)13-9-6-10-21-13/h3-10,12,14H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyNKPRKACCVBJEED-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[(2-hydroxy-2-phenylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 115283749
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278774
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-phenylacetic acid
CID 115286894
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285250
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid (CID 115284115) is 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid is CCC(C(=O)NC(C(=O)O)c1cccs1)c1ccccc1.
What is the InChIKey of 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is NKPRKACCVBJEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-12(11-7-4-3-5-8-11)15(18)17-14(16(19)20)13-9-6-10-21-13/h3-10,12,14H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid?
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 303.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).