[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate

C29H25N3O5 — CID 25334206

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-20(28(33)31-27-15-9-8-14-24(27)22-12-6-3-7-13-22)37-29(34)25-18-23(32(35)36)16-17-26(25)30-19-21-10-4-2-5-11-21/h2-18,20,30H,19H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyGPSXUODMJRQHKW-FQEVSTJZSA-N
MW495.54 g/mol
LogP6.06
Rot. Bonds9

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 25334206) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID25334206
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H25N3O5/c1-20(28(33)31-27-15-9-8-14-24(27)22-12-6-3-7-13-22)37-29(34)25-18-23(32(35)36)16-17-26(25)30-19-21-10-4-2-5-11-21/h2-18,20,30H,19H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyGPSXUODMJRQHKW-FQEVSTJZSA-N
XLogP6.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.06
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-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100370
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate (CID 25334206) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate is C[C@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is GPSXUODMJRQHKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-20(28(33)31-27-15-9-8-14-24(27)22-12-6-3-7-13-22)37-29(34)25-18-23(32(35)36)16-17-26(25)30-19-21-10-4-2-5-11-21/h2-18,20,30H,19H2,1H3,(H,31,33)/t20-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 495.54 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 25334206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).