[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C21H20N2O6 — CID 8741065

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O6/c1-13(20(26)23-21(27)22-11-14-5-3-2-4-6-14)29-19(25)9-15-12-28-18-10-16(24)7-8-17(15)18/h2-8,10,12-13,24H,9,11H2,1H3,(H2,22,23,26,27)/t13-/m0/s1
InChIKeyCQBUVTZTVXRPMZ-ZDUSSCGKSA-N
MW396.40 g/mol
LogP2.64
Rot. Bonds6

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8741065) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8741065
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O6/c1-13(20(26)23-21(27)22-11-14-5-3-2-4-6-14)29-19(25)9-15-12-28-18-10-16(24)7-8-17(15)18/h2-8,10,12-13,24H,9,11H2,1H3,(H2,22,23,26,27)/t13-/m0/s1
InChIKeyCQBUVTZTVXRPMZ-ZDUSSCGKSA-N
XLogP2.64
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 55420490
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741072
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741057
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8737699
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8737700

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8741065) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is CQBUVTZTVXRPMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13(20(26)23-21(27)22-11-14-5-3-2-4-6-14)29-19(25)9-15-12-28-18-10-16(24)7-8-17(15)18/h2-8,10,12-13,24H,9,11H2,1H3,(H2,22,23,26,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 396.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).