methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate

C17H19FN2O3S — CID 36517458

IUPACmethyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)N[C@H](C)c1ccccc1F)c1cccs1
InChIInChI=1S/C17H19FN2O3S/c1-11(12-6-3-4-7-13(12)18)19-17(22)20-14(10-16(21)23-2)15-8-5-9-24-15/h3-9,11,14H,10H2,1-2H3,(H2,19,20,22)/t11-,14+/m1/s1
InChIKeyDCQFFVFOYYGJCY-RISCZKNCSA-N
MW350.42 g/mol
LogP3.55
Rot. Bonds6

About methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 36517458) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
PubChem CID36517458
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Namemethyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)N[C@H](C)c1ccccc1F)c1cccs1
InChIInChI=1S/C17H19FN2O3S/c1-11(12-6-3-4-7-13(12)18)19-17(22)20-14(10-16(21)23-2)15-8-5-9-24-15/h3-9,11,14H,10H2,1-2H3,(H2,19,20,22)/t11-,14+/m1/s1
InChIKeyDCQFFVFOYYGJCY-RISCZKNCSA-N
XLogP3.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517451
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 134033581
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate (CID 36517458) is methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)N[C@H](C)c1ccccc1F)c1cccs1.
What is the InChIKey of methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is DCQFFVFOYYGJCY-RISCZKNCSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-11(12-6-3-4-7-13(12)18)19-17(22)20-14(10-16(21)23-2)15-8-5-9-24-15/h3-9,11,14H,10H2,1-2H3,(H2,19,20,22)/t11-,14+/m1/s1.
What are the key properties of methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 350.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 36517458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).