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

C16H16ClNO3S — CID 119166898

IUPAC3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCc1cc(Cl)cs1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c17-12-8-13(22-10-12)6-7-15(19)18-14(9-16(20)21)11-4-2-1-3-5-11/h1-5,8,10,14H,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyPDMXRBMCIQJYDP-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.67
Rot. Bonds7

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

3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119166898) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID119166898
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCc1cc(Cl)cs1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c17-12-8-13(22-10-12)6-7-15(19)18-14(9-16(20)21)11-4-2-1-3-5-11/h1-5,8,10,14H,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyPDMXRBMCIQJYDP-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546620
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(4-chlorothiophen-2-yl)propanamide
CID 111434747
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
2-[3-(4-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199335
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid (CID 119166898) is 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CCc1cc(Cl)cs1)c1ccccc1.
What is the InChIKey of 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is PDMXRBMCIQJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c17-12-8-13(22-10-12)6-7-15(19)18-14(9-16(20)21)11-4-2-1-3-5-11/h1-5,8,10,14H,6-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid?
3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 337.83 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119166898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).