(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid

C13H15N3O7 — CID 54540249

IUPAC(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid
SMILESCC(C)C[C@@](C(=O)O)(N(C(=O)c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7/c1-9(2)8-13(12(18)19,15(20)21)14(16(22)23)11(17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyZCQWIDLRYSSSDR-CYBMUJFWSA-N
MW325.28 g/mol
LogP1.42
Rot. Bonds7

About (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid

(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid (PubChem CID 54540249) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid
PubChem CID54540249
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid
SMILESCC(C)C[C@@](C(=O)O)(N(C(=O)c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7/c1-9(2)8-13(12(18)19,15(20)21)14(16(22)23)11(17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyZCQWIDLRYSSSDR-CYBMUJFWSA-N
XLogP1.42
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid
CID 87272032
N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 22118809
methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate
CID 57020523
2,2,4-trimethylpentyl benzoate
CID 146500869
sodium;benzoic acid;nitrate
CID 157126281
2-(dimethylamino)-4-methyl-2-phenylpentanoic acid
CID 43803067
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
(E)-5-methyl-2-nitro-1-phenylhex-2-en-1-one
CID 56945228
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid
CID 114989523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid?
The IUPAC name of (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid (CID 54540249) is (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid.
What is the SMILES notation for (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid?
The canonical SMILES for (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid is CC(C)C[C@@](C(=O)O)(N(C(=O)c1ccccc1)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid?
The InChIKey is ZCQWIDLRYSSSDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-9(2)8-13(12(18)19,15(20)21)14(16(22)23)11(17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid?
(2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid has a molecular weight of 325.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzoyl(nitro)amino]-4-methyl-2-nitropentanoic acid is sourced from PubChem (CID 54540249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).