2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid

C12H17N3O3 — CID 64582503

IUPAC2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCC(=O)NC(CN(C)Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-9(16)14-11(12(17)18)8-15(2)7-10-4-3-5-13-6-10/h3-6,11H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBTGBISXTPVCRNV-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.10
Rot. Bonds6

About 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid

2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 64582503) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID64582503
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCC(=O)NC(CN(C)Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-9(16)14-11(12(17)18)8-15(2)7-10-4-3-5-13-6-10/h3-6,11H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBTGBISXTPVCRNV-UHFFFAOYSA-N
XLogP0.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
CID 82323200
(2R)-5-amino-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830585
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 64581916
N,5-dimethyl-N-(pyridin-3-ylmethyl)hexan-1-amine
CID 59176505
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
1-(2-methylpropylamino)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-ol
CID 115474925
2,2-diethoxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 55247242

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid (CID 64582503) is 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid is CC(=O)NC(CN(C)Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is BTGBISXTPVCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)14-11(12(17)18)8-15(2)7-10-4-3-5-13-6-10/h3-6,11H,7-8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid?
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 64582503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).