methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H33NO5 — CID 11760671

About methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11760671) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 11760671
• Molecular Formula: C21H33NO5
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.24
• IUPAC Name: methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1c(C)cc(OC(C)(C)C)cc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H33NO5/c1-13-10-15(26-20(3,4)5)11-14(2)16(13)12-17(18(23)25-9)22-19(24)27-21(6,7)8/h10-11,17H,12H2,1-9H3,(H,22,24)/t17-/m0/s1
• InChIKey: JWGSEBRSQKQNFZ-KRWDZBQOSA-N
• XLogP: 4.09
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11760671) is methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1c(C)cc(OC(C)(C)C)cc1C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is JWGSEBRSQKQNFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33NO5/c1-13-10-15(26-20(3,4)5)11-14(2)16(13)12-17(18(23)25-9)22-19(24)27-21(6,7)8/h10-11,17H,12H2,1-9H3,(H,22,24)/t17-/m0/s1.

What are the key properties of methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 379.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).