[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium

C8H19N2O5+ — CID 91000243

IUPAC[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium
SMILESCNC(CC(=O)O)C[N+](C)(C)C(O)(O)O
InChIInChI=1S/C8H18N2O5/c1-9-6(4-7(11)12)5-10(2,3)8(13,14)15/h6,9,13-15H,4-5H2,1-3H3/p+1
InChIKeyMOPJMUDIJGGNJF-UHFFFAOYSA-O
MW223.25 g/mol
LogP-2.29
Rot. Bonds6

About [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium

[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium (PubChem CID 91000243) has the molecular formula C8H19N2O5+ and a molecular weight of 223.25 g/mol. Its IUPAC name is [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium.

Molecular Properties

Compound Name[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium
PubChem CID91000243
Molecular FormulaC8H19N2O5+
Molecular Weight223.25 g/mol
Exact Mass223.13
IUPAC Name[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium
SMILESCNC(CC(=O)O)C[N+](C)(C)C(O)(O)O
InChIInChI=1S/C8H18N2O5/c1-9-6(4-7(11)12)5-10(2,3)8(13,14)15/h6,9,13-15H,4-5H2,1-3H3/p+1
InChIKeyMOPJMUDIJGGNJF-UHFFFAOYSA-O
XLogP-2.29
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Emeriamine
CID 121830
3-Amino-4-(trimethylazaniumyl)butanoate
CID 5071774
(2-Amino-4-methoxy-4-oxobutyl)-trimethylazanium
CID 13393122
3-(Methylamino)-4-(trimethylazaniumyl)butanoate
CID 44282670
[(2R)-2-amino-3-carboxypropyl]trimethylazanium
CID 121831
(2-Amino-3-carboxypropyl)-trimethylazanium
CID 5071775
(Ethylendiimino)-dibutyric acid
CID 53815926
4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]butanoic acid
CID 53981066
3-Amino-4-(methylamino)butanoic acid
CID 76955323
(2-Acetamido-3-carboxypropyl)-trimethylazanium
CID 127170
[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
CID 11127337
[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
CID 13393113

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium?
The IUPAC name of [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium (CID 91000243) is [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium.
What is the SMILES notation for [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium?
The canonical SMILES for [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium is CNC(CC(=O)O)C[N+](C)(C)C(O)(O)O.
What is the InChIKey of [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium?
The InChIKey is MOPJMUDIJGGNJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N2O5/c1-9-6(4-7(11)12)5-10(2,3)8(13,14)15/h6,9,13-15H,4-5H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium?
[3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium has a molecular weight of 223.25 g/mol, XLogP of -2.29, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(methylamino)propyl]-dimethyl-(trihydroxymethyl)azanium is sourced from PubChem (CID 91000243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).