[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate

C28H50N2O4 — CID 88832194

IUPAC[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate
SMILESC=CC(=O)NCC(OC(=O)C(=C)CCCCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C28H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(3)28(33)34-25(27(29)32)23-30-26(31)5-2/h5,25H,2-4,6-23H2,1H3,(H2,29,32)(H,30,31)
InChIKeyJIFIXKJPXYOACM-UHFFFAOYSA-N
MW478.72 g/mol
LogP6.28
Rot. Bonds24

About [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate

[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate (PubChem CID 88832194) has the molecular formula C28H50N2O4 and a molecular weight of 478.72 g/mol. Its IUPAC name is [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate.

Molecular Properties

Compound Name[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate
PubChem CID88832194
Molecular FormulaC28H50N2O4
Molecular Weight478.72 g/mol
Exact Mass478.38
IUPAC Name[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate
SMILESC=CC(=O)NCC(OC(=O)C(=C)CCCCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C28H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(3)28(33)34-25(27(29)32)23-30-26(31)5-2/h5,25H,2-4,6-23H2,1H3,(H2,29,32)(H,30,31)
InChIKeyJIFIXKJPXYOACM-UHFFFAOYSA-N
XLogP6.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate?
The IUPAC name of [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate (CID 88832194) is [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate.
What is the SMILES notation for [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate?
The canonical SMILES for [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate is C=CC(=O)NCC(OC(=O)C(=C)CCCCCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate?
The InChIKey is JIFIXKJPXYOACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(3)28(33)34-25(27(29)32)23-30-26(31)5-2/h5,25H,2-4,6-23H2,1H3,(H2,29,32)(H,30,31).
What are the key properties of [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate?
[1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate has a molecular weight of 478.72 g/mol, XLogP of 6.28, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-oxo-3-(prop-2-enoylamino)propan-2-yl] 2-methylidenehenicosanoate is sourced from PubChem (CID 88832194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).