3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate

C20H35NO3S2 — CID 146336649

IUPAC3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)CCCC(CCCCC)C1CCSS1
InChIInChI=1S/C20H35NO3S2/c1-4-5-6-9-17(18-12-15-25-26-18)10-7-11-19(22)21-13-8-14-24-20(23)16(2)3/h17-18H,2,4-15H2,1,3H3,(H,21,22)
InChIKeyPLPNXWFLZSZMHN-UHFFFAOYSA-N
MW401.64 g/mol
LogP5.13
Rot. Bonds14

About 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate

3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate (PubChem CID 146336649) has the molecular formula C20H35NO3S2 and a molecular weight of 401.64 g/mol. Its IUPAC name is 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate
PubChem CID146336649
Molecular FormulaC20H35NO3S2
Molecular Weight401.64 g/mol
Exact Mass401.21
IUPAC Name3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)CCCC(CCCCC)C1CCSS1
InChIInChI=1S/C20H35NO3S2/c1-4-5-6-9-17(18-12-15-25-26-18)10-7-11-19(22)21-13-8-14-24-20(23)16(2)3/h17-18H,2,4-15H2,1,3H3,(H,21,22)
InChIKeyPLPNXWFLZSZMHN-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
CID 118144026
2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 102166829
ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
CID 101124924
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate (CID 146336649) is 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=O)CCCC(CCCCC)C1CCSS1.
What is the InChIKey of 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate?
The InChIKey is PLPNXWFLZSZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3S2/c1-4-5-6-9-17(18-12-15-25-26-18)10-7-11-19(22)21-13-8-14-24-20(23)16(2)3/h17-18H,2,4-15H2,1,3H3,(H,21,22).
What are the key properties of 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate?
3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate has a molecular weight of 401.64 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dithiolan-3-yl)decanoylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 146336649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).