ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate

C24H32N2O4S2 — CID 13421161

IUPACethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)SSN(CCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C24H32N2O4S2/c1-3-29-23(27)15-17-25(19-21-11-7-5-8-12-21)31-32-26(18-16-24(28)30-4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKeyCGQVLAPBAKPRHJ-UHFFFAOYSA-N
MW476.66 g/mol
LogP5.11
Rot. Bonds15

About ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate

ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate (PubChem CID 13421161) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
PubChem CID13421161
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Nameethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)SSN(CCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C24H32N2O4S2/c1-3-29-23(27)15-17-25(19-21-11-7-5-8-12-21)31-32-26(18-16-24(28)30-4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
InChIKeyCGQVLAPBAKPRHJ-UHFFFAOYSA-N
XLogP5.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate (CID 13421161) is ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)SSN(CCC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate?
The InChIKey is CGQVLAPBAKPRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-3-29-23(27)15-17-25(19-21-11-7-5-8-12-21)31-32-26(18-16-24(28)30-4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate?
ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate has a molecular weight of 476.66 g/mol, XLogP of 5.11, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate is sourced from PubChem (CID 13421161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).