[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate

C24H23N3O6 — CID 29192580

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C24H23N3O6/c1-16(23(28)26-21-10-6-7-11-22(21)32-2)33-24(29)19-14-18(27(30)31)12-13-20(19)25-15-17-8-4-3-5-9-17/h3-14,16,25H,15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyRYZGUOZGWNHHHG-INIZCTEOSA-N
MW449.46 g/mol
LogP4.40
Rot. Bonds9

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 29192580) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID29192580
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C24H23N3O6/c1-16(23(28)26-21-10-6-7-11-22(21)32-2)33-24(29)19-14-18(27(30)31)12-13-20(19)25-15-17-8-4-3-5-9-17/h3-14,16,25H,15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyRYZGUOZGWNHHHG-INIZCTEOSA-N
XLogP4.40
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.40
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'}

Analyze [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate (CID 29192580) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is RYZGUOZGWNHHHG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-16(23(28)26-21-10-6-7-11-22(21)32-2)33-24(29)19-14-18(27(30)31)12-13-20(19)25-15-17-8-4-3-5-9-17/h3-14,16,25H,15H2,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 449.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 29192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).