[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate

C20H23N3O5 — CID 7150172

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-3-4-13-21-16-10-6-5-9-15(16)20(25)28-14(2)19(24)22-17-11-7-8-12-18(17)23(26)27/h5-12,14,21H,3-4,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyIZJLJWYHWCSARA-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.99
Rot. Bonds9

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate (PubChem CID 7150172) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
PubChem CID7150172
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-3-4-13-21-16-10-6-5-9-15(16)20(25)28-14(2)19(24)22-17-11-7-8-12-18(17)23(26)27/h5-12,14,21H,3-4,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyIZJLJWYHWCSARA-AWEZNQCLSA-N
XLogP3.99
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
CID 71907749
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate (CID 7150172) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate?
The InChIKey is IZJLJWYHWCSARA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-4-13-21-16-10-6-5-9-15(16)20(25)28-14(2)19(24)22-17-11-7-8-12-18(17)23(26)27/h5-12,14,21H,3-4,13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate is sourced from PubChem (CID 7150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).