(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid

C13H17N3O2 — CID 122049271

IUPAC(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
SMILESCc1cc(N[C@H](CC(C)C)C(=O)O)cc(C#N)n1
InChIInChI=1S/C13H17N3O2/c1-8(2)4-12(13(17)18)16-10-5-9(3)15-11(6-10)7-14/h5-6,8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyBDQAWKOYNYTWAQ-GFCCVEGCSA-N
MW247.30 g/mol
LogP2.17
Rot. Bonds5

About (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid

(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 122049271) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID122049271
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
SMILESCc1cc(N[C@H](CC(C)C)C(=O)O)cc(C#N)n1
InChIInChI=1S/C13H17N3O2/c1-8(2)4-12(13(17)18)16-10-5-9(3)15-11(6-10)7-14/h5-6,8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyBDQAWKOYNYTWAQ-GFCCVEGCSA-N
XLogP2.17
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 122049258
(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
(2S)-2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 120964503
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185
(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 120964143
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276
4-(butylamino)-6-methylpyridine-2-carbonitrile
CID 130678948
2-[(4-cyano-6-methylpyrimidin-2-yl)-methylamino]propanoic acid
CID 107542940
methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate
CID 64588746
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-6-methylpyrimidine-4-carbonitrile
CID 107544009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid (CID 122049271) is (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid is Cc1cc(N[C@H](CC(C)C)C(=O)O)cc(C#N)n1.
What is the InChIKey of (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is BDQAWKOYNYTWAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)4-12(13(17)18)16-10-5-9(3)15-11(6-10)7-14/h5-6,8,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid?
(2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 247.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyano-6-methyl-4-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122049271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).