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

C16H29NO11 — CID 71486804

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(O)CO
InChIInChI=1S/C16H29NO11/c18-8-12(19)7-17-16(9-26-4-1-13(20)21,10-27-5-2-14(22)23)11-28-6-3-15(24)25/h12,17-19H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyWSHIHILJQHQMTR-UHFFFAOYSA-N
MW411.40 g/mol
LogP-1.86
Rot. Bonds19

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid (PubChem CID 71486804) has the molecular formula C16H29NO11 and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid
PubChem CID71486804
Molecular FormulaC16H29NO11
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(O)CO
InChIInChI=1S/C16H29NO11/c18-8-12(19)7-17-16(9-26-4-1-13(20)21,10-27-5-2-14(22)23)11-28-6-3-15(24)25/h12,17-19H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyWSHIHILJQHQMTR-UHFFFAOYSA-N
XLogP-1.86
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)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-dihydroxypropylamino)propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid (CID 71486804) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(O)CO.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid?
The InChIKey is WSHIHILJQHQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO11/c18-8-12(19)7-17-16(9-26-4-1-13(20)21,10-27-5-2-14(22)23)11-28-6-3-15(24)25/h12,17-19H,1-11H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid has a molecular weight of 411.40 g/mol, XLogP of -1.86, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3-dihydroxypropylamino)propoxy]propanoic acid is sourced from PubChem (CID 71486804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).