3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid

C18H35NO13 — CID 123388564

IUPAC3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(O)O)NCC(O)C(O)C(O)CO
InChIInChI=1S/C18H35NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-14,17,19-24,29H,1-11H2,(H,25,26)(H,27,28)
InChIKeyMAEHVVHINGVCMF-UHFFFAOYSA-N
MW473.47 g/mol
LogP-3.91
Rot. Bonds21

About 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid

3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid (PubChem CID 123388564) has the molecular formula C18H35NO13 and a molecular weight of 473.47 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid
PubChem CID123388564
Molecular FormulaC18H35NO13
Molecular Weight473.47 g/mol
Exact Mass473.21
IUPAC Name3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(O)O)NCC(O)C(O)C(O)CO
InChIInChI=1S/C18H35NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-14,17,19-24,29H,1-11H2,(H,25,26)(H,27,28)
InChIKeyMAEHVVHINGVCMF-UHFFFAOYSA-N
XLogP-3.91
TPSA235.70 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.47
LogP ≤ 5-3.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid (CID 123388564) is 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(O)O)NCC(O)C(O)C(O)CO.
What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid?
The InChIKey is MAEHVVHINGVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-14,17,19-24,29H,1-11H2,(H,25,26)(H,27,28).
What are the key properties of 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid?
3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid has a molecular weight of 473.47 g/mol, XLogP of -3.91, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethoxymethyl)-3-(3,3-dihydroxypropoxy)-2-(2,3,4,5-tetrahydroxypentylamino)propoxy]propanoic acid is sourced from PubChem (CID 123388564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).