2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid

C16H26N3O3+ — CID 14628114

IUPAC2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid
SMILESCc1cc[n+](C)cc1CCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1
InChIKeySWQPGYZKINUDMG-UHFFFAOYSA-O
MW308.40 g/mol
LogP0.45
Rot. Bonds9

About 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid

2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid (PubChem CID 14628114) has the molecular formula C16H26N3O3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid
PubChem CID14628114
Molecular FormulaC16H26N3O3+
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid
SMILESCc1cc[n+](C)cc1CCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1
InChIKeySWQPGYZKINUDMG-UHFFFAOYSA-O
XLogP0.45
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Desmosine
CID 15942890
L-4-Pyridylalanine
CID 7009701
Isodesmosine
CID 13811
3-(3-Pyridyl)alanine
CID 152953
Elarofiban anhydrous
CID 216230
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 44366077
Elarofiban
CID 216231
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10525856
(S)-3-{2-[(R)-2-Oxo-1-(2-piperidin-4-yl-ethyl)-piperidin-3-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301026
2-(1-{2-Oxo-2-[(4-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738272
3,4-Dimethyl-6-[(pyridin-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2826209
4-{[(Pyridin-4-ylmethyl)amino]methyl}cyclohexanecarboxylic acid
CID 5210552

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid (CID 14628114) is 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid is Cc1cc[n+](C)cc1CCC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid?
The InChIKey is SWQPGYZKINUDMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1.
What are the key properties of 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid?
2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 14628114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).