methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22N2O6 — CID 42644536

About methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 42644536) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 42644536
• Molecular Formula: C17H22N2O6
• Molecular Weight: 350.37 g/mol
• Exact Mass: 350.15
• IUPAC Name: methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@@H](Cc1cc(C)c2[nH]c(=O)oc2c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O6/c1-9-6-10(8-12-13(9)19-15(21)24-12)7-11(14(20)23-5)18-16(22)25-17(2,3)4/h6,8,11H,7H2,1-5H3,(H,18,22)(H,19,21)/t11-/m1/s1
• InChIKey: KIOHOJCBDNGCSW-LLVKDONJSA-N
• XLogP: 2.04
• TPSA: 110.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.37
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 42644536) is methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](Cc1cc(C)c2[nH]c(=O)oc2c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is KIOHOJCBDNGCSW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9-6-10(8-12-13(9)19-15(21)24-12)7-11(14(20)23-5)18-16(22)25-17(2,3)4/h6,8,11H,7H2,1-5H3,(H,18,22)(H,19,21)/t11-/m1/s1.

What are the key properties of methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 350.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 42644536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).