[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

C17H19NO3S — CID 7962650

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13(17(20)18-14-7-3-2-4-8-14)21-16(19)11-5-9-15-10-6-12-22-15/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyYXRSAFFDXGYECJ-CYBMUJFWSA-N
MW317.41 g/mol
LogP3.64
Rot. Bonds7

About [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate

[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (PubChem CID 7962650) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
PubChem CID7962650
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
SMILESC[C@@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13(17(20)18-14-7-3-2-4-8-14)21-16(19)11-5-9-15-10-6-12-22-15/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyYXRSAFFDXGYECJ-CYBMUJFWSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962685
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 29353828
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 46623607
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962712
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
N-[4-(2-methylpropanoylamino)phenyl]-4-thiophen-2-ylbutanamide
CID 26907103
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 9483969
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
CID 7962901
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate (CID 7962650) is [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is C[C@@H](OC(=O)CCCc1cccs1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
The InChIKey is YXRSAFFDXGYECJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13(17(20)18-14-7-3-2-4-8-14)21-16(19)11-5-9-15-10-6-12-22-15/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,18,20)/t13-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate has a molecular weight of 317.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).