N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide

C13H16N4O8 — CID 101117262

IUPACN-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
SMILESCCONC(=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)O
InChIInChI=1S/C13H16N4O8/c1-3-25-15-13(20)11(7(2)18)14-12(19)8-4-9(16(21)22)6-10(5-8)17(23)24/h4-7,11,18H,3H2,1-2H3,(H,14,19)(H,15,20)/t7-,11+/m1/s1
InChIKeyZIHPDGUMPZNKOM-HQJQHLMTSA-N
MW356.29 g/mol
LogP0.05
Rot. Bonds8

About N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide

N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide (PubChem CID 101117262) has the molecular formula C13H16N4O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
PubChem CID101117262
Molecular FormulaC13H16N4O8
Molecular Weight356.29 g/mol
Exact Mass356.10
IUPAC NameN-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
SMILESCCONC(=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)O
InChIInChI=1S/C13H16N4O8/c1-3-25-15-13(20)11(7(2)18)14-12(19)8-4-9(16(21)22)6-10(5-8)17(23)24/h4-7,11,18H,3H2,1-2H3,(H,14,19)(H,15,20)/t7-,11+/m1/s1
InChIKeyZIHPDGUMPZNKOM-HQJQHLMTSA-N
XLogP0.05
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide (CID 101117262) is N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide is CCONC(=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is ZIHPDGUMPZNKOM-HQJQHLMTSA-N. The full InChI is InChI=1S/C13H16N4O8/c1-3-25-15-13(20)11(7(2)18)14-12(19)8-4-9(16(21)22)6-10(5-8)17(23)24/h4-7,11,18H,3H2,1-2H3,(H,14,19)(H,15,20)/t7-,11+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide?
N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 356.29 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 101117262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).