2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

C29H31FN2O5 — CID 66782236

About 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (PubChem CID 66782236) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 66782236
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(F)cc(C(C)(C)C(=O)O)c1
• InChI: InChI=1S/C29H31FN2O5/c1-17-10-22(36-16-23-15-32(5)24-8-6-7-9-25(24)37-23)11-18(2)26(17)27(33)31-21-13-19(12-20(30)14-21)29(3,4)28(34)35/h6-14,23H,15-16H2,1-5H3,(H,31,33)(H,34,35)/t23-/m0/s1
• InChIKey: JKPWNLSRBLRCKI-QHCPKHFHSA-N
• XLogP: 5.33
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (CID 66782236) is 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(F)cc(C(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The InChIKey is JKPWNLSRBLRCKI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-17-10-22(36-16-23-15-32(5)24-8-6-7-9-25(24)37-23)11-18(2)26(17)27(33)31-21-13-19(12-20(30)14-21)29(3,4)28(34)35/h6-14,23H,15-16H2,1-5H3,(H,31,33)(H,34,35)/t23-/m0/s1.

What are the key properties of 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 506.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66782236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).