[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C15H20N2O6 — CID 9388457

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-4-10(3)16-14(18)9-23-15(19)11-6-7-13(22-5-2)12(8-11)17(20)21/h6-8,10H,4-5,9H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyGMQWRLMGVKERKQ-JTQLQIEISA-N
MW324.33 g/mol
LogP2.07
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9388457) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9388457
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-4-10(3)16-14(18)9-23-15(19)11-6-7-13(22-5-2)12(8-11)17(20)21/h6-8,10H,4-5,9H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyGMQWRLMGVKERKQ-JTQLQIEISA-N
XLogP2.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.07
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'}

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9388457) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CC)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is GMQWRLMGVKERKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N2O6/c1-4-10(3)16-14(18)9-23-15(19)11-6-7-13(22-5-2)12(8-11)17(20)21/h6-8,10H,4-5,9H2,1-3H3,(H,16,18)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 324.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9388457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).