N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C18H17N3O5 — CID 34830425

IUPACN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O5/c1-11(17(23)20-15-7-3-5-13(9-15)12(2)22)19-18(24)14-6-4-8-16(10-14)21(25)26/h3-11H,1-2H3,(H,19,24)(H,20,23)/t11-/m0/s1
InChIKeyNSUFMNCGRINVJG-NSHDSACASA-N
MW355.35 g/mol
LogP2.55
Rot. Bonds6

About N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 34830425) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID34830425
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O5/c1-11(17(23)20-15-7-3-5-13(9-15)12(2)22)19-18(24)14-6-4-8-16(10-14)21(25)26/h3-11H,1-2H3,(H,19,24)(H,20,23)/t11-/m0/s1
InChIKeyNSUFMNCGRINVJG-NSHDSACASA-N
XLogP2.55
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 34830425) is N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is CC(=O)c1cccc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is NSUFMNCGRINVJG-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(17(23)20-15-7-3-5-13(9-15)12(2)22)19-18(24)14-6-4-8-16(10-14)21(25)26/h3-11H,1-2H3,(H,19,24)(H,20,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 355.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 34830425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).