(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid

C13H18N2O5 — CID 68509384

IUPAC(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid
SMILESCOc1c(C)cnc(N(C)[C@H](CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C13H18N2O5/c1-7-6-14-12(8(2)11(7)20-4)15(3)9(13(18)19)5-10(16)17/h6,9H,5H2,1-4H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyLEJQDWQTYXNQKD-SECBINFHSA-N
MW282.30 g/mol
LogP1.07
Rot. Bonds6

About (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid

(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid (PubChem CID 68509384) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid
PubChem CID68509384
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid
SMILESCOc1c(C)cnc(N(C)[C@H](CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C13H18N2O5/c1-7-6-14-12(8(2)11(7)20-4)15(3)9(13(18)19)5-10(16)17/h6,9H,5H2,1-4H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyLEJQDWQTYXNQKD-SECBINFHSA-N
XLogP1.07
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid (CID 68509384) is (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid is COc1c(C)cnc(N(C)[C@H](CC(=O)O)C(=O)O)c1C.
What is the InChIKey of (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid?
The InChIKey is LEJQDWQTYXNQKD-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7-6-14-12(8(2)11(7)20-4)15(3)9(13(18)19)5-10(16)17/h6,9H,5H2,1-4H3,(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid?
(2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid has a molecular weight of 282.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methylamino]butanedioic acid is sourced from PubChem (CID 68509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).