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

C32H37NO4 — CID 124991987

IUPAC2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESCc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2
InChIInChI=1S/C32H37NO4/c1-22(2)26-12-9-24(10-13-26)19-32(4)20-28-17-25(11-14-29(28)37-32)18-30(34)33(21-31(35)36)16-15-27-8-6-5-7-23(27)3/h5-14,17,22H,15-16,18-21H2,1-4H3,(H,35,36)/t32-/m0/s1
InChIKeyPNBIAWDCDDZZFC-YTTGMZPUSA-N
MW499.65 g/mol
LogP5.75
Rot. Bonds10

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

2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 124991987) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
PubChem CID124991987
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESCc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2
InChIInChI=1S/C32H37NO4/c1-22(2)26-12-9-24(10-13-26)19-32(4)20-28-17-25(11-14-29(28)37-32)18-30(34)33(21-31(35)36)16-15-27-8-6-5-7-23(27)3/h5-14,17,22H,15-16,18-21H2,1-4H3,(H,35,36)/t32-/m0/s1
InChIKeyPNBIAWDCDDZZFC-YTTGMZPUSA-N
XLogP5.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 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) is 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is Cc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(C(C)C)cc1)O2.
What is the InChIKey of 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The InChIKey is PNBIAWDCDDZZFC-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37NO4/c1-22(2)26-12-9-24(10-13-26)19-32(4)20-28-17-25(11-14-29(28)37-32)18-30(34)33(21-31(35)36)16-15-27-8-6-5-7-23(27)3/h5-14,17,22H,15-16,18-21H2,1-4H3,(H,35,36)/t32-/m0/s1.
What are the key properties of 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 124991987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).