3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate

C14H30N2O2S2 — CID 121382525

IUPAC3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCC(CSCCN)SCCN
InChIInChI=1S/C14H30N2O2S2/c1-12(2)3-4-14(17)18-8-5-13(20-10-7-16)11-19-9-6-15/h12-13H,3-11,15-16H2,1-2H3
InChIKeyVZOGSRFBUGVYMZ-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.11
Rot. Bonds13

About 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate

3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate (PubChem CID 121382525) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate.

Molecular Properties

Compound Name3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate
PubChem CID121382525
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC Name3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCC(CSCCN)SCCN
InChIInChI=1S/C14H30N2O2S2/c1-12(2)3-4-14(17)18-8-5-13(20-10-7-16)11-19-9-6-15/h12-13H,3-11,15-16H2,1-2H3
InChIKeyVZOGSRFBUGVYMZ-UHFFFAOYSA-N
XLogP2.11
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate?
The IUPAC name of 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate (CID 121382525) is 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate.
What is the SMILES notation for 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate?
The canonical SMILES for 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate is CC(C)CCC(=O)OCCC(CSCCN)SCCN.
What is the InChIKey of 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate?
The InChIKey is VZOGSRFBUGVYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-12(2)3-4-14(17)18-8-5-13(20-10-7-16)11-19-9-6-15/h12-13H,3-11,15-16H2,1-2H3.
What are the key properties of 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate?
3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate has a molecular weight of 322.54 g/mol, XLogP of 2.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-aminoethylsulfanyl)butyl 4-methylpentanoate is sourced from PubChem (CID 121382525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).