[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C21H21NO5 — CID 7414762

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](CNC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(15-5-3-2-4-6-15)11-22-20(24)13-27-21(25)9-16-12-26-19-10-17(23)7-8-18(16)19/h2-8,10,12,14,23H,9,11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyNNPXKZNKIULQCU-CQSZACIVSA-N
MW367.40 g/mol
LogP3.14
Rot. Bonds7

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 7414762) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID7414762
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](CNC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(15-5-3-2-4-6-15)11-22-20(24)13-27-21(25)9-16-12-26-19-10-17(23)7-8-18(16)19/h2-8,10,12,14,23H,9,11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyNNPXKZNKIULQCU-CQSZACIVSA-N
XLogP3.14
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456977
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807088
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-naphthalen-1-ylacetate
CID 7867083
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456943
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
2-phenoxyethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414644
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415387
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414667
methyl 4-[[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7807198

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 7414762) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H](CNC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is NNPXKZNKIULQCU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(15-5-3-2-4-6-15)11-22-20(24)13-27-21(25)9-16-12-26-19-10-17(23)7-8-18(16)19/h2-8,10,12,14,23H,9,11,13H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 367.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).