[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate

C17H19NO3S — CID 2355591

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-13(9-10-14-6-3-2-4-7-14)18-16(19)12-21-17(20)15-8-5-11-22-15/h2-8,11,13H,9-10,12H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyYXHGIEVDZDOAGV-CYBMUJFWSA-N
MW317.41 g/mol
LogP3.04
Rot. Bonds7

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate (PubChem CID 2355591) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
PubChem CID2355591
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-13(9-10-14-6-3-2-4-7-14)18-16(19)12-21-17(20)15-8-5-11-22-15/h2-8,11,13H,9-10,12H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyYXHGIEVDZDOAGV-CYBMUJFWSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352101
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate (CID 2355591) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate?
The InChIKey is YXHGIEVDZDOAGV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13(9-10-14-6-3-2-4-7-14)18-16(19)12-21-17(20)15-8-5-11-22-15/h2-8,11,13H,9-10,12H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2355591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).