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

C29H30ClNO4 — CID 124982584

IUPAC2-[[2-[(2S)-2-[(4-chlorophenyl)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(Cl)cc1)O2
InChIInChI=1S/C29H30ClNO4/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
InChIKeyMYDAMGJWPHPHST-LJAQVGFWSA-N
MW492.02 g/mol
LogP5.28
Rot. Bonds9

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

2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (PubChem CID 124982584) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
PubChem CID124982584
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name2-[[2-[(2S)-2-[(4-chlorophenyl)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(Cl)cc1)O2
InChIInChI=1S/C29H30ClNO4/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
InChIKeyMYDAMGJWPHPHST-LJAQVGFWSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-[(4-chlorophenyl)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-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (CID 124982584) is 2-[[2-[(2S)-2-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)cc1)O2.
What is the InChIKey of 2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is MYDAMGJWPHPHST-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30ClNO4/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-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 492.02 g/mol, XLogP of 5.28, 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-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 124982584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).