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

C13H16N2O2 — CID 82330734

IUPAC2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid
SMILESC#CCN(Cc1cccnc1)CC(C)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-7-15(9-11(2)13(16)17)10-12-5-4-6-14-8-12/h1,4-6,8,11H,7,9-10H2,2H3,(H,16,17)
InChIKeyPBOVBWXMPUDNSW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.24
Rot. Bonds6

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

2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 82330734) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID82330734
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid
SMILESC#CCN(Cc1cccnc1)CC(C)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-7-15(9-11(2)13(16)17)10-12-5-4-6-14-8-12/h1,4-6,8,11H,7,9-10H2,2H3,(H,16,17)
InChIKeyPBOVBWXMPUDNSW-UHFFFAOYSA-N
XLogP1.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
CID 82323200
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
4-[cyclopropyl(pyridin-3-ylmethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497568
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-methyl-3-[3-methylbutyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328908
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
2-[but-2-ynyl(prop-2-ynyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 71986640
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid (CID 82330734) is 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid is C#CCN(Cc1cccnc1)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is PBOVBWXMPUDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-7-15(9-11(2)13(16)17)10-12-5-4-6-14-8-12/h1,4-6,8,11H,7,9-10H2,2H3,(H,16,17).
What are the key properties of 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid?
2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[prop-2-ynyl(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82330734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).