3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane

C18H35NO9 — CID 171541655

IUPAC3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane
SMILESCCC.O=CCCOCCOCCOCCOCCNC(=O)C(O)CC(=O)O
InChIInChI=1S/C15H27NO9.C3H8/c17-3-1-4-22-6-8-24-10-11-25-9-7-23-5-2-16-15(21)13(18)12-14(19)20;1-3-2/h3,13,18H,1-2,4-12H2,(H,16,21)(H,19,20);3H2,1-2H3
InChIKeyJWWBYXQYVHUALL-UHFFFAOYSA-N
MW409.48 g/mol
LogP0.01
Rot. Bonds18

About 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane

3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane (PubChem CID 171541655) has the molecular formula C18H35NO9 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane
PubChem CID171541655
Molecular FormulaC18H35NO9
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC Name3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane
SMILESCCC.O=CCCOCCOCCOCCOCCNC(=O)C(O)CC(=O)O
InChIInChI=1S/C15H27NO9.C3H8/c17-3-1-4-22-6-8-24-10-11-25-9-7-23-5-2-16-15(21)13(18)12-14(19)20;1-3-2/h3,13,18H,1-2,4-12H2,(H,16,21)(H,19,20);3H2,1-2H3
InChIKeyJWWBYXQYVHUALL-UHFFFAOYSA-N
XLogP0.01
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 50.01
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'}

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Related Compounds

2,3-dihydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid
CID 171541687
N-[2-(3-oxopropoxy)ethyl]acetamide
CID 158723077
3-methyl-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]pentanamide
CID 145418064
ethane;2-(methylamino)-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]acetamide
CID 177342211
3-(methylamino)-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]propanamide
CID 177357974
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 145435331
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid
CID 118533340
3-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167163889
2-aminooxy-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]acetamide
CID 123264301
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]-3-sulfanylpropanamide
CID 88982905
N-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 163401026

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane?
The IUPAC name of 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane (CID 171541655) is 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane.
What is the SMILES notation for 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane?
The canonical SMILES for 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane is CCC.O=CCCOCCOCCOCCOCCNC(=O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane?
The InChIKey is JWWBYXQYVHUALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO9.C3H8/c17-3-1-4-22-6-8-24-10-11-25-9-7-23-5-2-16-15(21)13(18)12-14(19)20;1-3-2/h3,13,18H,1-2,4-12H2,(H,16,21)(H,19,20);3H2,1-2H3.
What are the key properties of 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane?
3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane has a molecular weight of 409.48 g/mol, XLogP of 0.01, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoic acid;propane is sourced from PubChem (CID 171541655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).