[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C17H17N3O5 — CID 7257374

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-11(16(21)19-13-6-4-3-5-7-13)25-17(22)12-8-9-14(18-2)15(10-12)20(23)24/h3-11,18H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyRMQIOAKQOAEXMB-NSHDSACASA-N
MW343.34 g/mol
LogP2.82
Rot. Bonds6

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257374) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7257374
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-11(16(21)19-13-6-4-3-5-7-13)25-17(22)12-8-9-14(18-2)15(10-12)20(23)24/h3-11,18H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyRMQIOAKQOAEXMB-NSHDSACASA-N
XLogP2.82
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.82
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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650704
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 7257374) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is RMQIOAKQOAEXMB-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(16(21)19-13-6-4-3-5-7-13)25-17(22)12-8-9-14(18-2)15(10-12)20(23)24/h3-11,18H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).