2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid

C25H29F3N2O6 — CID 122638061

About 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid

2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 122638061) has the molecular formula C25H29F3N2O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 122638061
• Molecular Formula: C25H29F3N2O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(C[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C25H29F3N2O6/c1-23(2,25(26,27)28)36-22(34)29-17-9-10-20-19(11-17)30(13-16-7-5-4-6-8-16)14-18(35-20)12-24(3,15-31)21(32)33/h4-11,18,31H,12-15H2,1-3H3,(H,29,34)(H,32,33)/t18-,24?/m0/s1
• InChIKey: NHRUJAWFIVHXGF-VEXWJQHLSA-N
• XLogP: 4.82
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid (CID 122638061) is 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid is CC(CO)(C[C@H]1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is NHRUJAWFIVHXGF-VEXWJQHLSA-N. The full InChI is InChI=1S/C25H29F3N2O6/c1-23(2,25(26,27)28)36-22(34)29-17-9-10-20-19(11-17)30(13-16-7-5-4-6-8-16)14-18(35-20)12-24(3,15-31)21(32)33/h4-11,18,31H,12-15H2,1-3H3,(H,29,34)(H,32,33)/t18-,24?/m0/s1.

What are the key properties of 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid?

2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 510.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122638061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).