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

C29H31ClN2O5 — CID 54764763

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

2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 54764763) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 54764763
• Molecular Formula: C29H31ClN2O5
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl
• InChI: InChI=1S/C29H31ClN2O5/c1-17-12-20(36-16-21-15-32(5)24-8-6-7-9-25(24)37-21)13-18(2)26(17)27(33)31-23-14-19(10-11-22(23)30)29(3,4)28(34)35/h6-14,21H,15-16H2,1-5H3,(H,31,33)(H,34,35)/t21-/m0/s1
• InChIKey: IRJQIDIZSMYCII-NRFANRHFSA-N
• XLogP: 5.85
• 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	523.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid (CID 54764763) is 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl.

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

The InChIKey is IRJQIDIZSMYCII-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-17-12-20(36-16-21-15-32(5)24-8-6-7-9-25(24)37-21)13-18(2)26(17)27(33)31-23-14-19(10-11-22(23)30)29(3,4)28(34)35/h6-14,21H,15-16H2,1-5H3,(H,31,33)(H,34,35)/t21-/m0/s1.

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

2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 523.03 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 54764763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).