(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate

C10H11N3O5 — CID 7408380

IUPAC(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H11N3O5/c11-8(10(15)16)5-9(14)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyOVCIKXKSHVVZSW-QMMMGPOBSA-N
MW253.21 g/mol
LogP-1.72
Rot. Bonds5

About (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate

(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 7408380) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
PubChem CID7408380
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H11N3O5/c11-8(10(15)16)5-9(14)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyOVCIKXKSHVVZSW-QMMMGPOBSA-N
XLogP-1.72
TPSA140.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-1.72
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

(2S)-4-anilino-2-azaniumyl-4-oxobutanoate
CID 7060602
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate (CID 7408380) is (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate is [NH3+][C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is OVCIKXKSHVVZSW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N3O5/c11-8(10(15)16)5-9(14)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate?
(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 253.21 g/mol, XLogP of -1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7408380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).