3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H22N2O6 — CID 170167760

About 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170167760) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170167760
• Molecular Formula: C17H22N2O6
• Molecular Weight: 350.37 g/mol
• Exact Mass: 350.15
• IUPAC Name: 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CN1C(=O)[C@H](CC(NC(=O)OC(C)(C)C)C(=O)O)Oc2ccccc21
• InChI: InChI=1S/C17H22N2O6/c1-17(2,3)25-16(23)18-10(15(21)22)9-13-14(20)19(4)11-7-5-6-8-12(11)24-13/h5-8,10,13H,9H2,1-4H3,(H,18,23)(H,21,22)/t10?,13-/m0/s1
• InChIKey: IPGVHTVLRDCEEL-HQVZTVAUSA-N
• XLogP: 1.78
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.37
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170167760) is 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN1C(=O)[C@H](CC(NC(=O)OC(C)(C)C)C(=O)O)Oc2ccccc21.

What is the InChIKey of 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is IPGVHTVLRDCEEL-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(23)18-10(15(21)22)9-13-14(20)19(4)11-7-5-6-8-12(11)24-13/h5-8,10,13H,9H2,1-4H3,(H,18,23)(H,21,22)/t10?,13-/m0/s1.

What are the key properties of 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 350.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170167760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).