(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid

C11H14N4O6 — CID 71352519

IUPAC(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1nccc([N+](=O)[O-])c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N4O6/c1-6(2)5-7(11(16)17)13-10-9(15(20)21)8(14(18)19)3-4-12-10/h3-4,6-7H,5H2,1-2H3,(H,12,13)(H,16,17)/t7-/m0/s1
InChIKeyITWMKQZZJDEAGO-ZETCQYMHSA-N
MW298.26 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid

(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 71352519) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID71352519
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1nccc([N+](=O)[O-])c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N4O6/c1-6(2)5-7(11(16)17)13-10-9(15(20)21)8(14(18)19)3-4-12-10/h3-4,6-7H,5H2,1-2H3,(H,12,13)(H,16,17)/t7-/m0/s1
InChIKeyITWMKQZZJDEAGO-ZETCQYMHSA-N
XLogP1.81
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.81
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 (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid 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

2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
CID 122050070
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid (CID 71352519) is (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1nccc([N+](=O)[O-])c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is ITWMKQZZJDEAGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N4O6/c1-6(2)5-7(11(16)17)13-10-9(15(20)21)8(14(18)19)3-4-12-10/h3-4,6-7H,5H2,1-2H3,(H,12,13)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 71352519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).