2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15N3O7 — CID 14178524

IUPAC2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15N3O7/c1-13(2,3)10(12(18)19)14-11(17)7-4-8(15(20)21)6-9(5-7)16(22)23/h4-6,10H,1-3H3,(H,14,17)(H,18,19)
InChIKeyREDWBJOXLLTWBG-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.73
Rot. Bonds5

About 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid

2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 14178524) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID14178524
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15N3O7/c1-13(2,3)10(12(18)19)14-11(17)7-4-8(15(20)21)6-9(5-7)16(22)23/h4-6,10H,1-3H3,(H,14,17)(H,18,19)
InChIKeyREDWBJOXLLTWBG-UHFFFAOYSA-N
XLogP1.73
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 93054958
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 14178524) is 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is REDWBJOXLLTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-13(2,3)10(12(18)19)14-11(17)7-4-8(15(20)21)6-9(5-7)16(22)23/h4-6,10H,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 325.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14178524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).