[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C17H18FNO3S — CID 8959363

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-12(22-16(20)7-4-14-8-9-23-11-14)17(21)19-10-13-2-5-15(18)6-3-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyDKHHGUTUSBBBGN-LBPRGKRZSA-N
MW335.40 g/mol
LogP3.07
Rot. Bonds7

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8959363) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8959363
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c1-12(22-16(20)7-4-14-8-9-23-11-14)17(21)19-10-13-2-5-15(18)6-3-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyDKHHGUTUSBBBGN-LBPRGKRZSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
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[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
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[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
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[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959325
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
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(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8959363) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is C[C@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is DKHHGUTUSBBBGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-12(22-16(20)7-4-14-8-9-23-11-14)17(21)19-10-13-2-5-15(18)6-3-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 335.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).