methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate

C17H19FN2O3S — CID 36505907

IUPACmethyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)NCCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H19FN2O3S/c1-23-16(21)11-14(15-3-2-10-24-15)20-17(22)19-9-8-12-4-6-13(18)7-5-12/h2-7,10,14H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyXCMFVCBBPNSGSS-AWEZNQCLSA-N
MW350.42 g/mol
LogP3.03
Rot. Bonds7

About methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 36505907) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
PubChem CID36505907
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Namemethyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)NCCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C17H19FN2O3S/c1-23-16(21)11-14(15-3-2-10-24-15)20-17(22)19-9-8-12-4-6-13(18)7-5-12/h2-7,10,14H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyXCMFVCBBPNSGSS-AWEZNQCLSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
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methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
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methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
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1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
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methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517458
methyl (3S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
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methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
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methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
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methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 97062524
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate (CID 36505907) is methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)NCCc1ccc(F)cc1)c1cccs1.
What is the InChIKey of methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is XCMFVCBBPNSGSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-23-16(21)11-14(15-3-2-10-24-15)20-17(22)19-9-8-12-4-6-13(18)7-5-12/h2-7,10,14H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 36505907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).