(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C12H14ClN3O2 — CID 164637163

IUPAC(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1nc(N(C)C[C@H](C)C(=O)O)c(Cl)cc1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-10(13)4-9(5-14)8(2)15-11/h4,7H,6H2,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyZGYOEFSKJNGBKN-ZETCQYMHSA-N
MW267.72 g/mol
LogP2.07
Rot. Bonds4

About (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 164637163) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID164637163
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1nc(N(C)C[C@H](C)C(=O)O)c(Cl)cc1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-10(13)4-9(5-14)8(2)15-11/h4,7H,6H2,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyZGYOEFSKJNGBKN-ZETCQYMHSA-N
XLogP2.07
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 164637163) is (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is Cc1nc(N(C)C[C@H](C)C(=O)O)c(Cl)cc1C#N.
What is the InChIKey of (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is ZGYOEFSKJNGBKN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-10(13)4-9(5-14)8(2)15-11/h4,7H,6H2,1-3H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
(2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 267.72 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-chloro-5-cyano-6-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 164637163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).