prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate

C15H17NO3 — CID 2304667

IUPACprop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESC#CCOC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-12-19-15(18)9-8-14(17)16-11-10-13-6-4-3-5-7-13/h1,3-7H,8-12H2,(H,16,17)
InChIKeyYYJXDNUKTDWVSD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.30
Rot. Bonds7

About prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate

prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 2304667) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID2304667
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameprop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESC#CCOC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-12-19-15(18)9-8-14(17)16-11-10-13-6-4-3-5-7-13/h1,3-7H,8-12H2,(H,16,17)
InChIKeyYYJXDNUKTDWVSD-UHFFFAOYSA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate (CID 2304667) is prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate is C#CCOC(=O)CCC(=O)NCCc1ccccc1.
What is the InChIKey of prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is YYJXDNUKTDWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-12-19-15(18)9-8-14(17)16-11-10-13-6-4-3-5-7-13/h1,3-7H,8-12H2,(H,16,17).
What are the key properties of prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate?
prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 259.31 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 2304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).