[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate

C17H17N3O5 — CID 7990173

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-11(16(21)19(2)12-6-4-3-5-7-12)25-17(22)14-10-13(20(23)24)8-9-15(14)18/h3-11H,18H2,1-2H3/t11-/m0/s1
InChIKeyCUOVOTKVGPMQCZ-NSHDSACASA-N
MW343.34 g/mol
LogP2.39
Rot. Bonds5

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate (PubChem CID 7990173) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
PubChem CID7990173
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17N3O5/c1-11(16(21)19(2)12-6-4-3-5-7-12)25-17(22)14-10-13(20(23)24)8-9-15(14)18/h3-11H,18H2,1-2H3/t11-/m0/s1
InChIKeyCUOVOTKVGPMQCZ-NSHDSACASA-N
XLogP2.39
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684734
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2530771
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate (CID 7990173) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
The InChIKey is CUOVOTKVGPMQCZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(16(21)19(2)12-6-4-3-5-7-12)25-17(22)14-10-13(20(23)24)8-9-15(14)18/h3-11H,18H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).