N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide

C14H18N4O6 — CID 154258479

IUPACN-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide
SMILESCC(C)(C)C[C@H](N)C(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O6/c1-14(2,3)7-11(15)13(20)16-12(19)8-4-9(17(21)22)6-10(5-8)18(23)24/h4-6,11H,7,15H2,1-3H3,(H,16,19,20)/t11-/m0/s1
InChIKeyWJGXJOSPEHLVFV-NSHDSACASA-N
MW338.32 g/mol
LogP1.52
Rot. Bonds5

About N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide

N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide (PubChem CID 154258479) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide
PubChem CID154258479
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC NameN-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide
SMILESCC(C)(C)C[C@H](N)C(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O6/c1-14(2,3)7-11(15)13(20)16-12(19)8-4-9(17(21)22)6-10(5-8)18(23)24/h4-6,11H,7,15H2,1-3H3,(H,16,19,20)/t11-/m0/s1
InChIKeyWJGXJOSPEHLVFV-NSHDSACASA-N
XLogP1.52
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide 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

N-acetyl-3,5-dinitrobenzamide
CID 142668942
2-amino-N-[4-(3,5-dinitrophenyl)-2-methyl-4-oxobutan-2-yl]propanamide
CID 19385193
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
(3,5-dinitrobenzoyl)carbamodithioic acid
CID 51059464
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
CID 111479800
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
CID 107156902
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide (CID 154258479) is N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide is CC(C)(C)C[C@H](N)C(=O)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide?
The InChIKey is WJGXJOSPEHLVFV-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O6/c1-14(2,3)7-11(15)13(20)16-12(19)8-4-9(17(21)22)6-10(5-8)18(23)24/h4-6,11H,7,15H2,1-3H3,(H,16,19,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide?
N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-4,4-dimethylpentanoyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 154258479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).