propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate

C12H19NO5 — CID 20751091

IUPACpropan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-11(15)17-8-6-10(14)13-7-5-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyCLEHUXDCJIJDTI-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds8

About propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate

propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate (PubChem CID 20751091) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
PubChem CID20751091
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namepropan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-11(15)17-8-6-10(14)13-7-5-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyCLEHUXDCJIJDTI-UHFFFAOYSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The IUPAC name of propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate (CID 20751091) is propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The canonical SMILES for propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate is C=CC(=O)OCCC(=O)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The InChIKey is CLEHUXDCJIJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-11(15)17-8-6-10(14)13-7-5-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-prop-2-enoyloxypropanoylamino)propanoate is sourced from PubChem (CID 20751091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).