methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate

C20H19NO5 — CID 86655478

IUPACmethyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19NO5/c1-24-15-9-7-13(8-10-15)11-16(20(23)25-2)21-19(22)18-12-14-5-3-4-6-17(14)26-18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyOPXMMOYNFVTIDY-INIZCTEOSA-N
MW353.37 g/mol
LogP2.96
Rot. Bonds6

About methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 86655478) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
PubChem CID86655478
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19NO5/c1-24-15-9-7-13(8-10-15)11-16(20(23)25-2)21-19(22)18-12-14-5-3-4-6-17(14)26-18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyOPXMMOYNFVTIDY-INIZCTEOSA-N
XLogP2.96
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 39358745
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480807
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate (CID 86655478) is methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is OPXMMOYNFVTIDY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19NO5/c1-24-15-9-7-13(8-10-15)11-16(20(23)25-2)21-19(22)18-12-14-5-3-4-6-17(14)26-18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 353.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 86655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).