(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid

C13H18N2O2 — CID 102026365

IUPAC(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid
SMILESC/C(=N\[C@@H](CC(C)C)C(=O)O)c1ccccn1
InChIInChI=1S/C13H18N2O2/c1-9(2)8-12(13(16)17)15-10(3)11-6-4-5-7-14-11/h4-7,9,12H,8H2,1-3H3,(H,16,17)/b15-10+/t12-/m0/s1
InChIKeyNFEXLCRAUKYTOA-XBUHWIKASA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds5

About (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid

(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid (PubChem CID 102026365) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid
PubChem CID102026365
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid
SMILESC/C(=N\[C@@H](CC(C)C)C(=O)O)c1ccccn1
InChIInChI=1S/C13H18N2O2/c1-9(2)8-12(13(16)17)15-10(3)11-6-4-5-7-14-11/h4-7,9,12H,8H2,1-3H3,(H,16,17)/b15-10+/t12-/m0/s1
InChIKeyNFEXLCRAUKYTOA-XBUHWIKASA-N
XLogP2.39
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid (CID 102026365) is (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid is C/C(=N\[C@@H](CC(C)C)C(=O)O)c1ccccn1.
What is the InChIKey of (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid?
The InChIKey is NFEXLCRAUKYTOA-XBUHWIKASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)8-12(13(16)17)15-10(3)11-6-4-5-7-14-11/h4-7,9,12H,8H2,1-3H3,(H,16,17)/b15-10+/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid?
(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid is sourced from PubChem (CID 102026365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).