3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid

C25H43NO10 — CID 166470258

IUPAC3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
SMILESO=CCCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C25H43NO10/c27-14-9-7-5-3-1-2-4-6-8-11-22(29)26-25(19-34-16-10-15-28,20-35-17-12-23(30)31)21-36-18-13-24(32)33/h14-15H,1-13,16-21H2,(H,26,29)(H,30,31)(H,32,33)
InChIKeyZEOBRNIYOYQTLW-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.53
Rot. Bonds27

About 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid

3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid (PubChem CID 166470258) has the molecular formula C25H43NO10 and a molecular weight of 517.62 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
PubChem CID166470258
Molecular FormulaC25H43NO10
Molecular Weight517.62 g/mol
Exact Mass517.29
IUPAC Name3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
SMILESO=CCCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C25H43NO10/c27-14-9-7-5-3-1-2-4-6-8-11-22(29)26-25(19-34-16-10-15-28,20-35-17-12-23(30)31)21-36-18-13-24(32)33/h14-15H,1-13,16-21H2,(H,26,29)(H,30,31)(H,32,33)
InChIKeyZEOBRNIYOYQTLW-UHFFFAOYSA-N
XLogP2.53
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)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

Related Compounds

3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
CID 142489245
3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid;methanol;methoxymethylbenzene
CID 166470257
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
N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
CID 118494345
bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 145397585
3-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167163889
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
CID 139426226
3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine
CID 156637660
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
CID 175828020
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
6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
CID 177015473
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid (CID 166470258) is 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid is O=CCCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid?
The InChIKey is ZEOBRNIYOYQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO10/c27-14-9-7-5-3-1-2-4-6-8-11-22(29)26-25(19-34-16-10-15-28,20-35-17-12-23(30)31)21-36-18-13-24(32)33/h14-15H,1-13,16-21H2,(H,26,29)(H,30,31)(H,32,33).
What are the key properties of 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid?
3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid has a molecular weight of 517.62 g/mol, XLogP of 2.53, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid is sourced from PubChem (CID 166470258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).