[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium

C15H16N3O3+ — CID 7408125

IUPAC[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-9,14H,10,16H2,(H,17,19)/p+1/t14-/m0/s1
InChIKeyGJHIOWXZFDVUKQ-AWEZNQCLSA-O
MW286.31 g/mol
LogP1.39
Rot. Bonds5

About [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium

[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 7408125) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
PubChem CID7408125
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O3/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-9,14H,10,16H2,(H,17,19)/p+1/t14-/m0/s1
InChIKeyGJHIOWXZFDVUKQ-AWEZNQCLSA-O
XLogP1.39
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium 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

4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
CID 175117731
(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 92905359
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 23548413
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium?
The IUPAC name of [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium (CID 7408125) is [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium is [NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium?
The InChIKey is GJHIOWXZFDVUKQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H15N3O3/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-9,14H,10,16H2,(H,17,19)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium?
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 286.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 7408125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).