methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate

C20H21NO4 — CID 70369283

IUPACmethyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CC1COc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14(20(23)24-2)21(16-8-4-3-5-9-16)19(22)12-15-13-25-18-11-7-6-10-17(15)18/h3-11,14-15H,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyTVUYRROYYMMLGJ-MLCCFXAWSA-N
MW339.39 g/mol
LogP3.15
Rot. Bonds5

About methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate

methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate (PubChem CID 70369283) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
PubChem CID70369283
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CC1COc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14(20(23)24-2)21(16-8-4-3-5-9-16)19(22)12-15-13-25-18-11-7-6-10-17(15)18/h3-11,14-15H,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyTVUYRROYYMMLGJ-MLCCFXAWSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate (CID 70369283) is methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate is COC(=O)[C@H](C)N(C(=O)CC1COc2ccccc21)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate?
The InChIKey is TVUYRROYYMMLGJ-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(20(23)24-2)21(16-8-4-3-5-9-16)19(22)12-15-13-25-18-11-7-6-10-17(15)18/h3-11,14-15H,12-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate?
methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate has a molecular weight of 339.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate is sourced from PubChem (CID 70369283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).