ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate

C17H31NO6S — CID 154659479

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
SMILESCCOC(=O)CCSCCN(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C17H31NO6S/c1-4-22-15(19)7-10-18(11-8-16(20)23-5-2)12-14-25-13-9-17(21)24-6-3/h4-14H2,1-3H3
InChIKeyIDVPFJKWTQXHRB-UHFFFAOYSA-N
MW377.50 g/mol
LogP1.88
Rot. Bonds15

About ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate (PubChem CID 154659479) has the molecular formula C17H31NO6S and a molecular weight of 377.50 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
PubChem CID154659479
Molecular FormulaC17H31NO6S
Molecular Weight377.50 g/mol
Exact Mass377.19
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
SMILESCCOC(=O)CCSCCN(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C17H31NO6S/c1-4-22-15(19)7-10-18(11-8-16(20)23-5-2)12-14-25-13-9-17(21)24-6-3/h4-14H2,1-3H3
InChIKeyIDVPFJKWTQXHRB-UHFFFAOYSA-N
XLogP1.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
CID 164992621
3-[2-[(3-ethoxy-3-oxopropyl)-(3-oxopropyl)amino]ethylsulfanyl]propanoic acid
CID 166841430
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
2-(2-ethoxyethoxy)ethyl 3-[2-(diethylamino)ethylsulfanyl]propanoate
CID 164738857
ethyl 3-[2-ethoxyethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 151749760
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269
ethyl 3-[(3-ethoxy-3-oxopropyl)-(3-trimethoxysilylpropyl)amino]propanoate
CID 170745110
ethyl 3-[2-(2-chloroethoxy)ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 134432792
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate (CID 154659479) is ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate is CCOC(=O)CCSCCN(CCC(=O)OCC)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate?
The InChIKey is IDVPFJKWTQXHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO6S/c1-4-22-15(19)7-10-18(11-8-16(20)23-5-2)12-14-25-13-9-17(21)24-6-3/h4-14H2,1-3H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate has a molecular weight of 377.50 g/mol, XLogP of 1.88, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate is sourced from PubChem (CID 154659479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).