[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

C23H20N2O5 — CID 7769143

IUPAC[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O5/c1-16(30-23(27)19-13-8-14-20(15-19)25(28)29)22(26)24-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21H,1H3,(H,24,26)/t16-/m0/s1
InChIKeyIEWAIGWXYNRJQQ-INIZCTEOSA-N
MW404.42 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7769143) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7769143
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O5/c1-16(30-23(27)19-13-8-14-20(15-19)25(28)29)22(26)24-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21H,1H3,(H,24,26)/t16-/m0/s1
InChIKeyIEWAIGWXYNRJQQ-INIZCTEOSA-N
XLogP4.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7769143) is [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is C[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is IEWAIGWXYNRJQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-16(30-23(27)19-13-8-14-20(15-19)25(28)29)22(26)24-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21H,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 404.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7769143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).