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

C15H27NO10 — CID 89312260

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCCO
InChIInChI=1S/C15H27NO10/c17-5-4-16-15(9-24-6-1-12(18)19,10-25-7-2-13(20)21)11-26-8-3-14(22)23/h16-17H,1-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeySQXGJRBLRFWCJQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP-1.22
Rot. Bonds18

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid (PubChem CID 89312260) has the molecular formula C15H27NO10 and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid
PubChem CID89312260
Molecular FormulaC15H27NO10
Molecular Weight381.38 g/mol
Exact Mass381.16
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCCO
InChIInChI=1S/C15H27NO10/c17-5-4-16-15(9-24-6-1-12(18)19,10-25-7-2-13(20)21)11-26-8-3-14(22)23/h16-17H,1-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeySQXGJRBLRFWCJQ-UHFFFAOYSA-N
XLogP-1.22
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 172639324
CID 172913435
CID 172913435
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2,3,4-trihydroxyhexylamino)propoxy]propanoic acid
CID 123472208
3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 15011250
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
CID 139426226
3-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid;hydrochloride
CID 172639361
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
CID 175828020
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
3-[2-(2-carboxyethoxy)ethoxy]-2,2-dimethylpropanoic acid
CID 88690128
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170424406
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid (CID 89312260) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCCO.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid?
The InChIKey is SQXGJRBLRFWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO10/c17-5-4-16-15(9-24-6-1-12(18)19,10-25-7-2-13(20)21)11-26-8-3-14(22)23/h16-17H,1-11H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid has a molecular weight of 381.38 g/mol, XLogP of -1.22, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(2-hydroxyethylamino)propoxy]propanoic acid is sourced from PubChem (CID 89312260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).