[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium

C10H21N2O3+ — CID 102170838

IUPAC[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
SMILESCC(NC(=O)CCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-8(10(14)15)11-9(13)6-5-7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyQBTHNVAVYQPMJR-UHFFFAOYSA-O
MW217.29 g/mol
LogP0.06
Rot. Bonds6

About [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium

[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium (PubChem CID 102170838) has the molecular formula C10H21N2O3+ and a molecular weight of 217.29 g/mol. Its IUPAC name is [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
PubChem CID102170838
Molecular FormulaC10H21N2O3+
Molecular Weight217.29 g/mol
Exact Mass217.15
IUPAC Name[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
SMILESCC(NC(=O)CCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-8(10(14)15)11-9(13)6-5-7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyQBTHNVAVYQPMJR-UHFFFAOYSA-O
XLogP0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium 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

(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2S)-2-(4-azidobutanoylamino)propanoic acid
CID 168749789
2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402
(2R)-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 28777824
(2R)-2-[[(2R)-2-(8-aminooctanoylamino)propanoyl]amino]propanoic acid
CID 101100546

Frequently Asked Questions

What is the IUPAC name of [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium (CID 102170838) is [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium is CC(NC(=O)CCC[N+](C)(C)C)C(=O)O.
What is the InChIKey of [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium?
The InChIKey is QBTHNVAVYQPMJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O3/c1-8(10(14)15)11-9(13)6-5-7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1.
What are the key properties of [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium?
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium has a molecular weight of 217.29 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 102170838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).