2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid

C29H29F3N2O6 — CID 25192445

About 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid (PubChem CID 25192445) has the molecular formula C29H29F3N2O6 and a molecular weight of 558.55 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid
• PubChem CID: 25192445
• Molecular Formula: C29H29F3N2O6
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid
• SMILES: Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(O)C(=O)O)ccc1C(F)(F)F
• InChI: InChI=1S/C29H29F3N2O6/c1-16-11-19(39-15-20-14-34(4)23-7-5-6-8-24(23)40-20)12-17(2)25(16)26(35)33-22-13-18(28(3,38)27(36)37)9-10-21(22)29(30,31)32/h5-13,20,38H,14-15H2,1-4H3,(H,33,35)(H,36,37)/t20-,28?/m0/s1
• InChIKey: SLXOJJCPGBHYCZ-CQHAJPFMSA-N
• XLogP: 5.14
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid (CID 25192445) is 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(O)C(=O)O)ccc1C(F)(F)F.

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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid?

The InChIKey is SLXOJJCPGBHYCZ-CQHAJPFMSA-N. The full InChI is InChI=1S/C29H29F3N2O6/c1-16-11-19(39-15-20-14-34(4)23-7-5-6-8-24(23)40-20)12-17(2)25(16)26(35)33-22-13-18(28(3,38)27(36)37)9-10-21(22)29(30,31)32/h5-13,20,38H,14-15H2,1-4H3,(H,33,35)(H,36,37)/t20-,28?/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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid?

2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid has a molecular weight of 558.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 25192445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).