methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate

C23H36N2O6 — CID 175897741

About methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate

methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate (PubChem CID 175897741) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
• PubChem CID: 175897741
• Molecular Formula: C23H36N2O6
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.26
• IUPAC Name: methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
• SMILES: COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N2O6/c1-21(2,3)30-16-12-10-15(11-13-16)14-17(24-20(28)31-22(4,5)6)18(26)25-23(7,8)19(27)29-9/h10-13,17H,14H2,1-9H3,(H,24,28)(H,25,26)/t17-/m0/s1
• InChIKey: HXBDPXYNQQNRMI-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate (CID 175897741) is methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate.

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

The canonical SMILES for methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is HXBDPXYNQQNRMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-21(2,3)30-16-12-10-15(11-13-16)14-17(24-20(28)31-22(4,5)6)18(26)25-23(7,8)19(27)29-9/h10-13,17H,14H2,1-9H3,(H,24,28)(H,25,26)/t17-/m0/s1.

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

methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate has a molecular weight of 436.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 175897741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).