3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid

C19H35NO12 — CID 123472208

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid
SMILESCCC(O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C19H35NO12/c1-2-13(21)18(29)14(22)9-20-19(10-30-6-3-15(23)24,11-31-7-4-16(25)26)12-32-8-5-17(27)28/h13-14,18,20-22,29H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQJYPLSFWJVRENC-UHFFFAOYSA-N
MW469.48 g/mol
LogP-1.72
Rot. Bonds21

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid (PubChem CID 123472208) has the molecular formula C19H35NO12 and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid
PubChem CID123472208
Molecular FormulaC19H35NO12
Molecular Weight469.48 g/mol
Exact Mass469.22
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid
SMILESCCC(O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C19H35NO12/c1-2-13(21)18(29)14(22)9-20-19(10-30-6-3-15(23)24,11-31-7-4-16(25)26)12-32-8-5-17(27)28/h13-14,18,20-22,29H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQJYPLSFWJVRENC-UHFFFAOYSA-N
XLogP-1.72
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 5-1.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid (CID 123472208) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid is CCC(O)C(O)C(O)CNC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid?
The InChIKey is QJYPLSFWJVRENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO12/c1-2-13(21)18(29)14(22)9-20-19(10-30-6-3-15(23)24,11-31-7-4-16(25)26)12-32-8-5-17(27)28/h13-14,18,20-22,29H,2-12H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid has a molecular weight of 469.48 g/mol, XLogP of -1.72, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid is sourced from PubChem (CID 123472208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).