[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H26N2O4S — CID 2483544

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-13(10-11-17-8-6-5-7-9-17)22-18(25)12-27-21(26)19-14(2)15(3)28-20(19)23-16(4)24/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyJTUIVJBXMJLVNY-ZDUSSCGKSA-N
MW402.52 g/mol
LogP3.62
Rot. Bonds8

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483544) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483544
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-13(10-11-17-8-6-5-7-9-17)22-18(25)12-27-21(26)19-14(2)15(3)28-20(19)23-16(4)24/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyJTUIVJBXMJLVNY-ZDUSSCGKSA-N
XLogP3.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278585
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306286
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483544) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JTUIVJBXMJLVNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13(10-11-17-8-6-5-7-9-17)22-18(25)12-27-21(26)19-14(2)15(3)28-20(19)23-16(4)24/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).