[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate

C16H19NO5 — CID 8638473

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19NO5/c1-4-9-17-16(20)12(3)22-15(19)10-21-14-7-5-13(6-8-14)11(2)18/h4-8,12H,1,9-10H2,2-3H3,(H,17,20)/t12-/m0/s1
InChIKeyALOAIGOVJMGVBF-LBPRGKRZSA-N
MW305.33 g/mol
LogP1.50
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate (PubChem CID 8638473) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate
PubChem CID8638473
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19NO5/c1-4-9-17-16(20)12(3)22-15(19)10-21-14-7-5-13(6-8-14)11(2)18/h4-8,12H,1,9-10H2,2-3H3,(H,17,20)/t12-/m0/s1
InChIKeyALOAIGOVJMGVBF-LBPRGKRZSA-N
XLogP1.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
CID 46793915
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638551
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638546
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 8601395
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638782
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 9063370
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884563

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate (CID 8638473) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate is C=CCNC(=O)[C@H](C)OC(=O)COc1ccc(C(C)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The InChIKey is ALOAIGOVJMGVBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-9-17-16(20)12(3)22-15(19)10-21-14-7-5-13(6-8-14)11(2)18/h4-8,12H,1,9-10H2,2-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate has a molecular weight of 305.33 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 8638473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).