3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H19NO4S — CID 103666164

IUPAC3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H19NO4S/c1-2-13-8-9-14(23-13)10-15(16(19)20)18-17(21)22-11-12-6-4-3-5-7-12/h3-9,15H,2,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyIAINBAXCLRWLMP-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.23
Rot. Bonds7

About 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103666164) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103666164
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H19NO4S/c1-2-13-8-9-14(23-13)10-15(16(19)20)18-17(21)22-11-12-6-4-3-5-7-12/h3-9,15H,2,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyIAINBAXCLRWLMP-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103666164) is 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is CCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)s1.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is IAINBAXCLRWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-13-8-9-14(23-13)10-15(16(19)20)18-17(21)22-11-12-6-4-3-5-7-12/h3-9,15H,2,10-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103666164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).