methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate

C20H21NO4 — CID 94571944

IUPACmethyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-20(23)13-17(15-5-3-2-4-6-15)21-19(22)12-14-7-8-18-16(11-14)9-10-25-18/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyDEUMZSAXKWFYDL-QGZVFWFLSA-N
MW339.39 g/mol
LogP2.58
Rot. Bonds6

About methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate

methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 94571944) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID94571944
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-20(23)13-17(15-5-3-2-4-6-15)21-19(22)12-14-7-8-18-16(11-14)9-10-25-18/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyDEUMZSAXKWFYDL-QGZVFWFLSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 134036096
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
CID 171240480
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
CID 155954462
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
CID 91637761
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 124862513
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate (CID 94571944) is methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is DEUMZSAXKWFYDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-20(23)13-17(15-5-3-2-4-6-15)21-19(22)12-14-7-8-18-16(11-14)9-10-25-18/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate?
methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 339.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 94571944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).