2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate

C19H30N2O6S — CID 58875512

IUPAC2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
SMILESC=CC(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)N1CCCC1=O
InChIInChI=1S/C19H30N2O6S/c1-4-18(24)26-9-10-27-19(25)7-11-28-13-16(12-14(2)20-15(3)22)21-8-5-6-17(21)23/h4,14,16H,1,5-13H2,2-3H3,(H,20,22)
InChIKeyHSLDWJZZOSAKKF-UHFFFAOYSA-N
MW414.52 g/mol
LogP1.29
Rot. Bonds13

About 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate

2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate (PubChem CID 58875512) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
PubChem CID58875512
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
SMILESC=CC(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)N1CCCC1=O
InChIInChI=1S/C19H30N2O6S/c1-4-18(24)26-9-10-27-19(25)7-11-28-13-16(12-14(2)20-15(3)22)21-8-5-6-17(21)23/h4,14,16H,1,5-13H2,2-3H3,(H,20,22)
InChIKeyHSLDWJZZOSAKKF-UHFFFAOYSA-N
XLogP1.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 51.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate (CID 58875512) is 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate is C=CC(=O)OCCOC(=O)CCSCC(CC(C)NC(C)=O)N1CCCC1=O.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate?
The InChIKey is HSLDWJZZOSAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-4-18(24)26-9-10-27-19(25)7-11-28-13-16(12-14(2)20-15(3)22)21-8-5-6-17(21)23/h4,14,16H,1,5-13H2,2-3H3,(H,20,22).
What are the key properties of 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate?
2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate has a molecular weight of 414.52 g/mol, XLogP of 1.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate is sourced from PubChem (CID 58875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).