[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C22H25N3O7 — CID 3556149

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7/c1-14(2)19(24-22(28)31-13-16-8-5-4-6-9-16)21(27)32-15(3)20(26)23-17-10-7-11-18(12-17)25(29)30/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyJHLSCWNYKCVMEX-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.42
Rot. Bonds9

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3556149) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3556149
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7/c1-14(2)19(24-22(28)31-13-16-8-5-4-6-9-16)21(27)32-15(3)20(26)23-17-10-7-11-18(12-17)25(29)30/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyJHLSCWNYKCVMEX-UHFFFAOYSA-N
XLogP3.42
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.42
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'}

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533554
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 9033676
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18278250
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180802
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
benzyl N-(3-nitroanilino)carbamate
CID 11414973
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312
benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
CID 9068605
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 3556149) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is JHLSCWNYKCVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-14(2)19(24-22(28)31-13-16-8-5-4-6-9-16)21(27)32-15(3)20(26)23-17-10-7-11-18(12-17)25(29)30/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 443.46 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3556149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).