2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate

C20H30N2O9 — CID 88932102

IUPAC2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)C(=O)CC
InChIInChI=1S/C20H30N2O9/c1-3-15(23)20(28)22-10-9-21-16(24)14-19(27)29-11-7-5-6-8-18(26)31-13-12-30-17(25)4-2/h4H,2-3,5-14H2,1H3,(H,21,24)(H,22,28)
InChIKeyYEAPWAQAHYIVRP-UHFFFAOYSA-N
MW442.47 g/mol
LogP-0.04
Rot. Bonds17

About 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate

2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate (PubChem CID 88932102) has the molecular formula C20H30N2O9 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
PubChem CID88932102
Molecular FormulaC20H30N2O9
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)C(=O)CC
InChIInChI=1S/C20H30N2O9/c1-3-15(23)20(28)22-10-9-21-16(24)14-19(27)29-11-7-5-6-8-18(26)31-13-12-30-17(25)4-2/h4H,2-3,5-14H2,1H3,(H,21,24)(H,22,28)
InChIKeyYEAPWAQAHYIVRP-UHFFFAOYSA-N
XLogP-0.04
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate
CID 171651417
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate (CID 88932102) is 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)C(=O)CC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate?
The InChIKey is YEAPWAQAHYIVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O9/c1-3-15(23)20(28)22-10-9-21-16(24)14-19(27)29-11-7-5-6-8-18(26)31-13-12-30-17(25)4-2/h4H,2-3,5-14H2,1H3,(H,21,24)(H,22,28).
What are the key properties of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate?
2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate has a molecular weight of 442.47 g/mol, XLogP of -0.04, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate is sourced from PubChem (CID 88932102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).