2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid

C12H17ClN2O2 — CID 122062515

IUPAC2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
SMILESCc1nccc(NC(CC(C)C)C(=O)O)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7(2)6-10(12(16)17)15-9-4-5-14-8(3)11(9)13/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRUFFCYGXNJCPES-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.95
Rot. Bonds5

About 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid

2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 122062515) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID122062515
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
SMILESCc1nccc(NC(CC(C)C)C(=O)O)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-7(2)6-10(12(16)17)15-9-4-5-14-8(3)11(9)13/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRUFFCYGXNJCPES-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-(1,6-naphthyridin-4-ylamino)pentanoic acid
CID 120964573
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
(2S)-2-[(7-fluoroquinolin-4-yl)amino]-4-methylpentanoic acid
CID 122050192
4-methyl-2-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pentanoic acid
CID 122062498
(2R)-N-(3-chloro-2-methyl-4-pyridinyl)-3-methoxy-2-methylpropanamide
CID 97350108
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
4-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 66328053
(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050186
2-(4-carbamoyl-2-chloroanilino)-4-methylpentanoic acid
CID 55182349

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid (CID 122062515) is 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid is Cc1nccc(NC(CC(C)C)C(=O)O)c1Cl.
What is the InChIKey of 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is RUFFCYGXNJCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7(2)6-10(12(16)17)15-9-4-5-14-8(3)11(9)13/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 256.73 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122062515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).