[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate

C22H21NO3S — CID 8654468

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-16(26-21(24)12-11-17-13-14-27-15-17)22(25)23-20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-10,13-16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyOTHHKBSZWKFKMC-MRXNPFEDSA-N
MW379.48 g/mol
LogP4.92
Rot. Bonds7

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8654468) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8654468
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-16(26-21(24)12-11-17-13-14-27-15-17)22(25)23-20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-10,13-16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyOTHHKBSZWKFKMC-MRXNPFEDSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
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[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
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[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(carbamoylamino)propanoate
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[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
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[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
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[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
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[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate (CID 8654468) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate is C[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is OTHHKBSZWKFKMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-16(26-21(24)12-11-17-13-14-27-15-17)22(25)23-20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-10,13-16H,11-12H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 379.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8654468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).