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

C31H31ClFNO5 — CID 125022631

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

2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid (PubChem CID 125022631) has the molecular formula C31H31ClFNO5 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid
• PubChem CID: 125022631
• Molecular Formula: C31H31ClFNO5
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid
• SMILES: CC1(C)Cc2cc(CN(CC(=O)O)C(=O)Cc3ccc4c(c3)C[C@](C)(Cc3ccc(Cl)c(F)c3)O4)ccc2O1
• InChI: InChI=1S/C31H31ClFNO5/c1-30(2)15-22-11-21(6-9-26(22)38-30)17-34(18-29(36)37)28(35)13-19-5-8-27-23(10-19)16-31(3,39-27)14-20-4-7-24(32)25(33)12-20/h4-12H,13-18H2,1-3H3,(H,36,37)/t31-/m0/s1
• InChIKey: YRXMFJJYPABQBS-HKBQPEDESA-N
• XLogP: 5.78
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid (CID 125022631) is 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid is CC1(C)Cc2cc(CN(CC(=O)O)C(=O)Cc3ccc4c(c3)C[C@](C)(Cc3ccc(Cl)c(F)c3)O4)ccc2O1.

What is the InChIKey of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid?

The InChIKey is YRXMFJJYPABQBS-HKBQPEDESA-N. The full InChI is InChI=1S/C31H31ClFNO5/c1-30(2)15-22-11-21(6-9-26(22)38-30)17-34(18-29(36)37)28(35)13-19-5-8-27-23(10-19)16-31(3,39-27)14-20-4-7-24(32)25(33)12-20/h4-12H,13-18H2,1-3H3,(H,36,37)/t31-/m0/s1.

What are the key properties of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid?

2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid has a molecular weight of 552.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 125022631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).