1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate

C19H30N2O8 — CID 58882711

IUPAC1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(C)COC(=O)CC(=O)NCCNC(=O)CC(C)=O
InChIInChI=1S/C19H30N2O8/c1-12(2)19(26)29-15(5)11-27-14(4)10-28-18(25)9-17(24)21-7-6-20-16(23)8-13(3)22/h14-15H,1,6-11H2,2-5H3,(H,20,23)(H,21,24)
InChIKeyXBLXXRWMGPTCQS-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.04
Rot. Bonds14

About 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate

1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 58882711) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
PubChem CID58882711
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COC(C)COC(=O)CC(=O)NCCNC(=O)CC(C)=O
InChIInChI=1S/C19H30N2O8/c1-12(2)19(26)29-15(5)11-27-14(4)10-28-18(25)9-17(24)21-7-6-20-16(23)8-13(3)22/h14-15H,1,6-11H2,2-5H3,(H,20,23)(H,21,24)
InChIKeyXBLXXRWMGPTCQS-UHFFFAOYSA-N
XLogP0.04
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate (CID 58882711) is 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COC(C)COC(=O)CC(=O)NCCNC(=O)CC(C)=O.
What is the InChIKey of 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is XBLXXRWMGPTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O8/c1-12(2)19(26)29-15(5)11-27-14(4)10-28-18(25)9-17(24)21-7-6-20-16(23)8-13(3)22/h14-15H,1,6-11H2,2-5H3,(H,20,23)(H,21,24).
What are the key properties of 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?
1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 0.04, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-oxo-3-[2-(3-oxobutanoylamino)ethylamino]propanoyl]oxypropan-2-yloxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58882711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).