2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid

C29H30FNO4 — CID 129454300

IUPAC2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
SMILESCc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2
InChIInChI=1S/C29H30FNO4/c1-20-5-3-4-6-23(20)13-14-31(19-28(33)34)27(32)16-22-9-12-26-24(15-22)18-29(2,35-26)17-21-7-10-25(30)11-8-21/h3-12,15H,13-14,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1
InChIKeyDJYHNEOUMSGFNZ-LJAQVGFWSA-N
MW475.56 g/mol
LogP4.77
Rot. Bonds9

About 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid

2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (PubChem CID 129454300) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
PubChem CID129454300
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
SMILESCc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2
InChIInChI=1S/C29H30FNO4/c1-20-5-3-4-6-23(20)13-14-31(19-28(33)34)27(32)16-22-9-12-26-24(15-22)18-29(2,35-26)17-21-7-10-25(30)11-8-21/h3-12,15H,13-14,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1
InChIKeyDJYHNEOUMSGFNZ-LJAQVGFWSA-N
XLogP4.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 124982584
2-[2-(2-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165254
2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124991987
2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 125012190
2-[2-(2-fluorophenyl)ethyl-[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129455837
2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 132768472
2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid
CID 110077066
2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165261
2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 129454128
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165244
2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165317
2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124982574

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (CID 129454300) is 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid is Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2.
What is the InChIKey of 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is DJYHNEOUMSGFNZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-20-5-3-4-6-23(20)13-14-31(19-28(33)34)27(32)16-22-9-12-26-24(15-22)18-29(2,35-26)17-21-7-10-25(30)11-8-21/h3-12,15H,13-14,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 475.56 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 129454300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).