[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate

C22H27N3O12 — CID 22505894

IUPAC[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)NC(=O)c1cc(C(=O)NC(COC(C)=O)COC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O12/c1-12(26)34-8-18(9-35-13(2)27)23-21(30)16-5-17(7-20(6-16)25(32)33)22(31)24-19(10-36-14(3)28)11-37-15(4)29/h5-7,18-19H,8-11H2,1-4H3,(H,23,30)(H,24,31)
InChIKeySJRBHSIJGAGSKA-UHFFFAOYSA-N
MW525.47 g/mol
LogP0.04
Rot. Bonds13

About [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate

[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate (PubChem CID 22505894) has the molecular formula C22H27N3O12 and a molecular weight of 525.47 g/mol. Its IUPAC name is [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
PubChem CID22505894
Molecular FormulaC22H27N3O12
Molecular Weight525.47 g/mol
Exact Mass525.16
IUPAC Name[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)NC(=O)c1cc(C(=O)NC(COC(C)=O)COC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O12/c1-12(26)34-8-18(9-35-13(2)27)23-21(30)16-5-17(7-20(6-16)25(32)33)22(31)24-19(10-36-14(3)28)11-37-15(4)29/h5-7,18-19H,8-11H2,1-4H3,(H,23,30)(H,24,31)
InChIKeySJRBHSIJGAGSKA-UHFFFAOYSA-N
XLogP0.04
TPSA206.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
CID 157477588
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate (CID 22505894) is [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate is CC(=O)OCC(COC(C)=O)NC(=O)c1cc(C(=O)NC(COC(C)=O)COC(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate?
The InChIKey is SJRBHSIJGAGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O12/c1-12(26)34-8-18(9-35-13(2)27)23-21(30)16-5-17(7-20(6-16)25(32)33)22(31)24-19(10-36-14(3)28)11-37-15(4)29/h5-7,18-19H,8-11H2,1-4H3,(H,23,30)(H,24,31).
What are the key properties of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate?
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate has a molecular weight of 525.47 g/mol, XLogP of 0.04, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate is sourced from PubChem (CID 22505894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).