3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid

C13H23NO5S — CID 166841430

IUPAC3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid
SMILESCCOC(=O)CCN(CCC=O)CCSCCC(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-19-13(18)4-7-14(6-3-9-15)8-11-20-10-5-12(16)17/h9H,2-8,10-11H2,1H3,(H,16,17)
InChIKeyZHTVZSPZXBDVDU-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.04
Rot. Bonds13

About 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid

3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid (PubChem CID 166841430) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid
PubChem CID166841430
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid
SMILESCCOC(=O)CCN(CCC=O)CCSCCC(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-19-13(18)4-7-14(6-3-9-15)8-11-20-10-5-12(16)17/h9H,2-8,10-11H2,1H3,(H,16,17)
InChIKeyZHTVZSPZXBDVDU-UHFFFAOYSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
CID 164992621
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
CID 140535457
2-[3-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethyl-(3-oxopropyl)amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
CID 170239225
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
ethyl 3-[2-ethoxyethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 151749760
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
ethyl 3-[(3-ethoxy-3-oxopropyl)-(3-trimethoxysilylpropyl)amino]propanoate
CID 170745110

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid (CID 166841430) is 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid is CCOC(=O)CCN(CCC=O)CCSCCC(=O)O.
What is the InChIKey of 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid?
The InChIKey is ZHTVZSPZXBDVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-2-19-13(18)4-7-14(6-3-9-15)8-11-20-10-5-12(16)17/h9H,2-8,10-11H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid?
3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 1.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 166841430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).