[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate

C18H20N2O5S — CID 7459051

IUPAC[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H20N2O5S/c1-12(8-9-14-6-4-3-5-7-14)19-17(21)13(2)25-18(22)15-10-11-16(26-15)20(23)24/h3-7,10-13H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyUXDMODWPUCXLMV-QWHCGFSZSA-N
MW376.43 g/mol
LogP3.34
Rot. Bonds8

About [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 7459051) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID7459051
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H20N2O5S/c1-12(8-9-14-6-4-3-5-7-14)19-17(21)13(2)25-18(22)15-10-11-16(26-15)20(23)24/h3-7,10-13H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyUXDMODWPUCXLMV-QWHCGFSZSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate (CID 7459051) is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate is C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is UXDMODWPUCXLMV-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(8-9-14-6-4-3-5-7-14)19-17(21)13(2)25-18(22)15-10-11-16(26-15)20(23)24/h3-7,10-13H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7459051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).