methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

C25H39N3O7 — CID 18039817

About methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 18039817) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18039817
• Molecular Formula: C25H39N3O7
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.28
• IUPAC Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C25H39N3O7/c1-15(2)20(27-24(33)35-25(5,6)7)23(32)28(12-13-29)21(22(31)26-14-19(30)34-8)18-11-9-10-16(3)17(18)4/h9-11,15,20-21,29H,12-14H2,1-8H3,(H,26,31)(H,27,33)
• InChIKey: JAOBJXPJZASDGC-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (CID 18039817) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The InChIKey is JAOBJXPJZASDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-15(2)20(27-24(33)35-25(5,6)7)23(32)28(12-13-29)21(22(31)26-14-19(30)34-8)18-11-9-10-16(3)17(18)4/h9-11,15,20-21,29H,12-14H2,1-8H3,(H,26,31)(H,27,33).

What are the key properties of methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 493.60 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).