(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid

C11H11N3O4 — CID 166401672

IUPAC(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid
SMILESCc1nc(N[C@H](CC(=O)O)C(=O)O)ccc1C#N
InChIInChI=1S/C11H11N3O4/c1-6-7(5-12)2-3-9(13-6)14-8(11(17)18)4-10(15)16/h2-3,8H,4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyXDDWTUPEDNILLV-MRVPVSSYSA-N
MW249.23 g/mol
LogP0.60
Rot. Bonds5

About (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid

(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid (PubChem CID 166401672) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid
PubChem CID166401672
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid
SMILESCc1nc(N[C@H](CC(=O)O)C(=O)O)ccc1C#N
InChIInChI=1S/C11H11N3O4/c1-6-7(5-12)2-3-9(13-6)14-8(11(17)18)4-10(15)16/h2-3,8H,4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyXDDWTUPEDNILLV-MRVPVSSYSA-N
XLogP0.60
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid?
The IUPAC name of (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid (CID 166401672) is (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid?
The canonical SMILES for (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid is Cc1nc(N[C@H](CC(=O)O)C(=O)O)ccc1C#N.
What is the InChIKey of (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid?
The InChIKey is XDDWTUPEDNILLV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6-7(5-12)2-3-9(13-6)14-8(11(17)18)4-10(15)16/h2-3,8H,4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid?
(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid has a molecular weight of 249.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid is sourced from PubChem (CID 166401672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).