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

C17H29NO11 — CID 139426226

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
SMILESCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C17H29NO11/c1-26-6-2-13(19)18-17(10-27-7-3-14(20)21,11-28-8-4-15(22)23)12-29-9-5-16(24)25/h2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyAYOKROSKRLVQJJ-UHFFFAOYSA-N
MW423.42 g/mol
LogP-0.65
Rot. Bonds19

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

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid (PubChem CID 139426226) has the molecular formula C17H29NO11 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
PubChem CID139426226
Molecular FormulaC17H29NO11
Molecular Weight423.42 g/mol
Exact Mass423.17
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
SMILESCOCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChIInChI=1S/C17H29NO11/c1-26-6-2-13(19)18-17(10-27-7-3-14(20)21,11-28-8-4-15(22)23)12-29-9-5-16(24)25/h2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyAYOKROSKRLVQJJ-UHFFFAOYSA-N
XLogP-0.65
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
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
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
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid
CID 174154840
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[(2-aminoacetyl)amino]-3-[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 101037163
3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid
CID 161411471
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
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
CID 142489245
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-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
CID 166470258
N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 89042887

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid (CID 139426226) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid is COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid?
The InChIKey is AYOKROSKRLVQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO11/c1-26-6-2-13(19)18-17(10-27-7-3-14(20)21,11-28-8-4-15(22)23)12-29-9-5-16(24)25/h2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid has a molecular weight of 423.42 g/mol, XLogP of -0.65, 19 rotatable bonds, 4 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-(3-methoxypropanoylamino)propoxy]propanoic acid is sourced from PubChem (CID 139426226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).