3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C12H14ClN3O2 — CID 122064783

IUPAC3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(Cl)cnc(N(C)CC(C)C(=O)O)c1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-9(4-14)8(2)10(13)5-15-11/h5,7H,6H2,1-3H3,(H,17,18)
InChIKeyPBMATEXPCPOQQC-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.07
Rot. Bonds4

About 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064783) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID122064783
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(Cl)cnc(N(C)CC(C)C(=O)O)c1C#N
InChIInChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-9(4-14)8(2)10(13)5-15-11/h5,7H,6H2,1-3H3,(H,17,18)
InChIKeyPBMATEXPCPOQQC-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 122064783) is 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is Cc1c(Cl)cnc(N(C)CC(C)C(=O)O)c1C#N.
What is the InChIKey of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is PBMATEXPCPOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-7(12(17)18)6-16(3)11-9(4-14)8(2)10(13)5-15-11/h5,7H,6H2,1-3H3,(H,17,18).
What are the key properties of 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
3-[(5-chloro-3-cyano-4-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 3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).