methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C15H19NO4S — CID 92756609

IUPACmethyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)CCSC)O2
InChIInChI=1S/C15H19NO4S/c1-19-15(18)10-3-4-13-11(7-10)8-12(20-13)9-16-14(17)5-6-21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyXYJXVGXZVROPQD-LBPRGKRZSA-N
MW309.39 g/mol
LogP1.65
Rot. Bonds6

About methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 92756609) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID92756609
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)CCSC)O2
InChIInChI=1S/C15H19NO4S/c1-19-15(18)10-3-4-13-11(7-10)8-12(20-13)9-16-14(17)5-6-21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyXYJXVGXZVROPQD-LBPRGKRZSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085576
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
2-methylsulfanyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45218019
methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756785
(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
CID 42656668
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 92756609) is methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)CCSC)O2.
What is the InChIKey of methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is XYJXVGXZVROPQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-19-15(18)10-3-4-13-11(7-10)8-12(20-13)9-16-14(17)5-6-21-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 92756609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).