[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate

C16H21N3O7 — CID 9290468

IUPAC[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O7/c1-4-7-17-15(21)10(2)18-14(20)9-26-16(22)11-5-6-13(25-3)12(8-11)19(23)24/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,21)(H,18,20)/t10-/m1/s1
InChIKeyPMXHARALQKWHSK-SNVBAGLBSA-N
MW367.36 g/mol
LogP0.79
Rot. Bonds9

About [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 9290468) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID9290468
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O7/c1-4-7-17-15(21)10(2)18-14(20)9-26-16(22)11-5-6-13(25-3)12(8-11)19(23)24/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,21)(H,18,20)/t10-/m1/s1
InChIKeyPMXHARALQKWHSK-SNVBAGLBSA-N
XLogP0.79
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate with MolForge

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Related Compounds

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
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[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
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[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
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[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
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[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
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[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16961857
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate (CID 9290468) is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate is CCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is PMXHARALQKWHSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-4-7-17-15(21)10(2)18-14(20)9-26-16(22)11-5-6-13(25-3)12(8-11)19(23)24/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,21)(H,18,20)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 367.36 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 9290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).