2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate

C16H26N2O6S — CID 58875549

IUPAC2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC=O)C(N)=O
InChIInChI=1S/C16H26N2O6S/c1-11(2)16(22)24-6-5-23-14(20)4-7-25-9-13(15(17)21)8-12(3)18-10-19/h10,12-13H,1,4-9H2,2-3H3,(H2,17,21)(H,18,19)
InChIKeyWUKOSLPAKZUDIH-UHFFFAOYSA-N
MW374.46 g/mol
LogP0.40
Rot. Bonds14

About 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 58875549) has the molecular formula C16H26N2O6S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID58875549
Molecular FormulaC16H26N2O6S
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC=O)C(N)=O
InChIInChI=1S/C16H26N2O6S/c1-11(2)16(22)24-6-5-23-14(20)4-7-25-9-13(15(17)21)8-12(3)18-10-19/h10,12-13H,1,4-9H2,2-3H3,(H2,17,21)(H,18,19)
InChIKeyWUKOSLPAKZUDIH-UHFFFAOYSA-N
XLogP0.40
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59685866
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
2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 58875509
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
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 89183581
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-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248469
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate (CID 58875549) is 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCSCC(CC(C)NC=O)C(N)=O.
What is the InChIKey of 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WUKOSLPAKZUDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-11(2)16(22)24-6-5-23-14(20)4-7-25-9-13(15(17)21)8-12(3)18-10-19/h10,12-13H,1,4-9H2,2-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 374.46 g/mol, XLogP of 0.40, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58875549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).