methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate

C14H26N2O4S2 — CID 59146433

IUPACmethyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate
SMILESCOC(=O)CCCCOC=CCC(=O)NCCSSCCN
InChIInChI=1S/C14H26N2O4S2/c1-19-14(18)6-2-3-9-20-10-4-5-13(17)16-8-12-22-21-11-7-15/h4,10H,2-3,5-9,11-12,15H2,1H3,(H,16,17)
InChIKeyLVKNNXDQTOSAGW-UHFFFAOYSA-N
MW350.51 g/mol
LogP1.71
Rot. Bonds14

About methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate

methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate (PubChem CID 59146433) has the molecular formula C14H26N2O4S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate
PubChem CID59146433
Molecular FormulaC14H26N2O4S2
Molecular Weight350.51 g/mol
Exact Mass350.13
IUPAC Namemethyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate
SMILESCOC(=O)CCCCOC=CCC(=O)NCCSSCCN
InChIInChI=1S/C14H26N2O4S2/c1-19-14(18)6-2-3-9-20-10-4-5-13(17)16-8-12-22-21-11-7-15/h4,10H,2-3,5-9,11-12,15H2,1H3,(H,16,17)
InChIKeyLVKNNXDQTOSAGW-UHFFFAOYSA-N
XLogP1.71
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate with MolForge

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Related Compounds

N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
CID 119320170
(E)-4-[2-(4-aminobutanoylamino)ethoxy]but-3-enoic acid
CID 142554216
methyl 3-(6-aminohexanoylamino)propanoate
CID 61252126
methyl 5-(4-methoxybutylamino)-5-oxopentanoate
CID 87688310
3-[4-[2-[2-(2,5-diaminopentanoylamino)ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxypropyl (Z)-octadec-9-enoate;methyl (Z)-octadec-9-enoate
CID 143854640
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-aminooxyacetamide
CID 87922080
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate?
The IUPAC name of methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate (CID 59146433) is methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate.
What is the SMILES notation for methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate?
The canonical SMILES for methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate is COC(=O)CCCCOC=CCC(=O)NCCSSCCN.
What is the InChIKey of methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate?
The InChIKey is LVKNNXDQTOSAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S2/c1-19-14(18)6-2-3-9-20-10-4-5-13(17)16-8-12-22-21-11-7-15/h4,10H,2-3,5-9,11-12,15H2,1H3,(H,16,17).
What are the key properties of methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate?
methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate has a molecular weight of 350.51 g/mol, XLogP of 1.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-1-enoxy]pentanoate is sourced from PubChem (CID 59146433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).