[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium

C9H19N2O3+ — CID 91231862

IUPAC[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CC(CC(=O)O)NC
InChIInChI=1S/C9H18N2O3/c1-7(12)11(3,4)6-8(10-2)5-9(13)14/h8,10H,1,5-6H2,2-4H3,(H-,12,13,14)/p+1
InChIKeyBFNRSUSWNGDTSX-UHFFFAOYSA-O
MW203.26 g/mol
LogP0.15
Rot. Bonds6

About [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium

[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium (PubChem CID 91231862) has the molecular formula C9H19N2O3+ and a molecular weight of 203.26 g/mol. Its IUPAC name is [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium
PubChem CID91231862
Molecular FormulaC9H19N2O3+
Molecular Weight203.26 g/mol
Exact Mass203.14
IUPAC Name[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CC(CC(=O)O)NC
InChIInChI=1S/C9H18N2O3/c1-7(12)11(3,4)6-8(10-2)5-9(13)14/h8,10H,1,5-6H2,2-4H3,(H-,12,13,14)/p+1
InChIKeyBFNRSUSWNGDTSX-UHFFFAOYSA-O
XLogP0.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(Methylamino)-4-(trimethylazaniumyl)butanoate
CID 44282670
[(2R)-2-amino-3-carboxypropyl]trimethylazanium
CID 121831
(2-Amino-3-carboxypropyl)-trimethylazanium
CID 5071775
3-Amino-4-(methylamino)butanoic acid
CID 76955323
[(2S)-2-amino-3-carboxypropyl]trimethylazanium
CID 10197828
[(2S)-2-amino-3-carboxypropyl]-trimethylazanium chloride
CID 13671150
[(2R)-2-amino-3-carboxypropyl]-trimethylazanium;chloride;hydrochloride
CID 13671151
[(2S)-2-amino-3-carboxypropyl]-trimethylazanium;chloride;hydrochloride
CID 13671152
[3-Carboxy-2-(methylamino)propyl]-trimethylazanium
CID 13846300
[(2R)-3-carboxy-2-(methylamino)propyl]-trimethylazanium
CID 13846302
[3-Carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 14234338
[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride
CID 14234339

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium?
The IUPAC name of [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium (CID 91231862) is [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium.
What is the SMILES notation for [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium?
The canonical SMILES for [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium is C=C(O)[N+](C)(C)CC(CC(=O)O)NC.
What is the InChIKey of [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium?
The InChIKey is BFNRSUSWNGDTSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O3/c1-7(12)11(3,4)6-8(10-2)5-9(13)14/h8,10H,1,5-6H2,2-4H3,(H-,12,13,14)/p+1.
What are the key properties of [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium?
[3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium has a molecular weight of 203.26 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium is sourced from PubChem (CID 91231862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).