prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate

C15H17NO3 — CID 78805084

IUPACprop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
SMILESC#CCOC(=O)CC(NC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO3/c1-4-9-19-15(18)10-14(16-12(3)17)13-7-5-11(2)6-8-13/h1,5-8,14H,9-10H2,2-3H3,(H,16,17)
InChIKeyWMZXJZAKDDCVSK-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.74
Rot. Bonds5

About prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate

prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 78805084) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID78805084
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nameprop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
SMILESC#CCOC(=O)CC(NC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO3/c1-4-9-19-15(18)10-14(16-12(3)17)13-7-5-11(2)6-8-13/h1,5-8,14H,9-10H2,2-3H3,(H,16,17)
InChIKeyWMZXJZAKDDCVSK-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate
CID 24593104
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378999
[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 47593878
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate (CID 78805084) is prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate is C#CCOC(=O)CC(NC(C)=O)c1ccc(C)cc1.
What is the InChIKey of prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is WMZXJZAKDDCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-9-19-15(18)10-14(16-12(3)17)13-7-5-11(2)6-8-13/h1,5-8,14H,9-10H2,2-3H3,(H,16,17).
What are the key properties of prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate?
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 259.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 78805084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).