2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate

C18H30N2O6S — CID 59685866

IUPAC2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)NC(C)=O
InChIInChI=1S/C18H30N2O6S/c1-12(2)18(24)26-8-7-25-17(23)6-9-27-11-16(20-15(5)22)10-13(3)19-14(4)21/h13,16H,1,6-11H2,2-5H3,(H,19,21)(H,20,22)
InChIKeyHRKFWEORBVQNOR-UHFFFAOYSA-N
MW402.51 g/mol
LogP1.19
Rot. Bonds13

About 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 59685866) has the molecular formula C18H30N2O6S and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID59685866
Molecular FormulaC18H30N2O6S
Molecular Weight402.51 g/mol
Exact Mass402.18
IUPAC Name2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)NC(C)=O
InChIInChI=1S/C18H30N2O6S/c1-12(2)18(24)26-8-7-25-17(23)6-9-27-11-16(20-15(5)22)10-13(3)19-14(4)21/h13,16H,1,6-11H2,2-5H3,(H,19,21)(H,20,22)
InChIKeyHRKFWEORBVQNOR-UHFFFAOYSA-N
XLogP1.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 58875549
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[3-[3-[2-(2-iodoprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 89150663
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
CID 58875512
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate (CID 59685866) is 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)NC(C)=O.
What is the InChIKey of 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HRKFWEORBVQNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6S/c1-12(2)18(24)26-8-7-25-17(23)6-9-27-11-16(20-15(5)22)10-13(3)19-14(4)21/h13,16H,1,6-11H2,2-5H3,(H,19,21)(H,20,22).
What are the key properties of 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 402.51 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59685866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).