[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C22H28N2O4S — CID 7278666

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-13(11-12-18-9-7-6-8-10-18)23-20(26)15(3)28-22(27)19-14(2)16(4)29-21(19)24-17(5)25/h6-10,13,15H,11-12H2,1-5H3,(H,23,26)(H,24,25)/t13-,15+/m1/s1
InChIKeyMPSCBFHTCCCTOX-HIFRSBDPSA-N
MW416.54 g/mol
LogP4.01
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7278666) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7278666
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-13(11-12-18-9-7-6-8-10-18)23-20(26)15(3)28-22(27)19-14(2)16(4)29-21(19)24-17(5)25/h6-10,13,15H,11-12H2,1-5H3,(H,23,26)(H,24,25)/t13-,15+/m1/s1
InChIKeyMPSCBFHTCCCTOX-HIFRSBDPSA-N
XLogP4.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483544
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43014203
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634644
[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278633
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7278666) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)N[C@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is MPSCBFHTCCCTOX-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-13(11-12-18-9-7-6-8-10-18)23-20(26)15(3)28-22(27)19-14(2)16(4)29-21(19)24-17(5)25/h6-10,13,15H,11-12H2,1-5H3,(H,23,26)(H,24,25)/t13-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7278666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).