methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H31N3O7 — CID 166748655

About methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 166748655) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 166748655
• Molecular Formula: C17H31N3O7
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.22
• IUPAC Name: methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CCOC(=O)NCCN(C)C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C17H31N3O7/c1-7-26-15(23)18-10-11-20(5)13(21)9-8-12(14(22)25-6)19-16(24)27-17(2,3)4/h12H,7-11H2,1-6H3,(H,18,23)(H,19,24)/t12-/m1/s1
• InChIKey: GPHKZMOREDQEPN-GFCCVEGCSA-N
• XLogP: 1.04
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 166748655) is methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)NCCN(C)C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is GPHKZMOREDQEPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-7-26-15(23)18-10-11-20(5)13(21)9-8-12(14(22)25-6)19-16(24)27-17(2,3)4/h12H,7-11H2,1-6H3,(H,18,23)(H,19,24)/t12-/m1/s1.

What are the key properties of methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 389.45 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 166748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).