[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C16H17NO6 — CID 8737539

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C16H17NO6/c1-9-4-5-12-11(8-22-13(12)6-9)7-14(18)23-10(2)15(19)17-16(20)21-3/h4-6,8,10H,7H2,1-3H3,(H,17,19,20)/t10-/m0/s1
InChIKeyYRGJBNUHHRCRMJ-JTQLQIEISA-N
MW319.31 g/mol
LogP2.10
Rot. Bonds4

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8737539) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8737539
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C16H17NO6/c1-9-4-5-12-11(8-22-13(12)6-9)7-14(18)23-10(2)15(19)17-16(20)21-3/h4-6,8,10H,7H2,1-3H3,(H,17,19,20)/t10-/m0/s1
InChIKeyYRGJBNUHHRCRMJ-JTQLQIEISA-N
XLogP2.10
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872173
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737660
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023293
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525198
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46795606
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872199
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 55420569
methyl (2R,3R)-3-methyl-2-[[2-[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]pentanoate
CID 8845905

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8737539) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is COC(=O)NC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)ccc12.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is YRGJBNUHHRCRMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17NO6/c1-9-4-5-12-11(8-22-13(12)6-9)7-14(18)23-10(2)15(19)17-16(20)21-3/h4-6,8,10H,7H2,1-3H3,(H,17,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 319.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8737539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).