[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate

C17H23N3O6 — CID 18278250

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6/c1-10(18-16(23)17(3,4)5)15(22)26-11(2)14(21)19-12-7-6-8-13(9-12)20(24)25/h6-11H,1-5H3,(H,18,23)(H,19,21)
InChIKeyVQARRIUYVYBYPB-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.02
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 18278250) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
PubChem CID18278250
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6/c1-10(18-16(23)17(3,4)5)15(22)26-11(2)14(21)19-12-7-6-8-13(9-12)20(24)25/h6-11H,1-5H3,(H,18,23)(H,19,21)
InChIKeyVQARRIUYVYBYPB-UHFFFAOYSA-N
XLogP2.02
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3556149
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23822406
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55944419
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate (CID 18278250) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate is CC(NC(=O)C(C)(C)C)C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is VQARRIUYVYBYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-10(18-16(23)17(3,4)5)15(22)26-11(2)14(21)19-12-7-6-8-13(9-12)20(24)25/h6-11H,1-5H3,(H,18,23)(H,19,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 365.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 18278250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).