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

C30H34N2O5 — CID 66782288

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

2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid (PubChem CID 66782288) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
• PubChem CID: 66782288
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid
• SMILES: Cc1ccc(NC(=O)c2c(C)cc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1C(C)(C)C(=O)O
• InChI: InChI=1S/C30H34N2O5/c1-18-11-12-21(15-24(18)30(4,5)29(34)35)31-28(33)27-19(2)13-22(14-20(27)3)36-17-23-16-32(6)25-9-7-8-10-26(25)37-23/h7-15,23H,16-17H2,1-6H3,(H,31,33)(H,34,35)/t23-/m0/s1
• InChIKey: RWQSDGLETLBQGD-QHCPKHFHSA-N
• XLogP: 5.50
• 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	502.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid (CID 66782288) is 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid is Cc1ccc(NC(=O)c2c(C)cc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1C(C)(C)C(=O)O.

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

The InChIKey is RWQSDGLETLBQGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-18-11-12-21(15-24(18)30(4,5)29(34)35)31-28(33)27-19(2)13-22(14-20(27)3)36-17-23-16-32(6)25-9-7-8-10-26(25)37-23/h7-15,23H,16-17H2,1-6H3,(H,31,33)(H,34,35)/t23-/m0/s1.

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

2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid has a molecular weight of 502.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66782288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).