5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid

C12H16N2O3 — CID 62996023

IUPAC5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)CCCC(=O)O)cn1
InChIInChI=1S/C12H16N2O3/c1-9-5-6-10(7-13-9)8-14-11(15)3-2-4-12(16)17/h5-7H,2-4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVWXGFPTSQKLSX-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.26
Rot. Bonds6

About 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid

5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid (PubChem CID 62996023) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid
PubChem CID62996023
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CNC(=O)CCCC(=O)O)cn1
InChIInChI=1S/C12H16N2O3/c1-9-5-6-10(7-13-9)8-14-11(15)3-2-4-12(16)17/h5-7H,2-4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVWXGFPTSQKLSX-UHFFFAOYSA-N
XLogP1.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-methyl-3-pyridinyl)methyl]-3-phenylpropanamide
CID 47038622
N-[(6-methyl-3-pyridinyl)methyl]-4-(propan-2-ylamino)butanamide
CID 62997361
6-[(6-methyl-3-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62995104
2-methoxy-N-[(6-methyl-3-pyridinyl)methyl]acetamide
CID 47043979
6-[[2-(6-methyl-3-pyridinyl)acetyl]amino]hexanoic acid
CID 119220030
2-amino-N-[2-[(6-methyl-3-pyridinyl)methylamino]-2-oxoethyl]acetamide
CID 62073740
3-(3-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 62995351
1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583860
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
CID 81099659
1,1-diethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583859

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid (CID 62996023) is 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid is Cc1ccc(CNC(=O)CCCC(=O)O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid?
The InChIKey is TVWXGFPTSQKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-5-6-10(7-13-9)8-14-11(15)3-2-4-12(16)17/h5-7H,2-4,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid?
5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62996023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).