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

C23H35N3O8 — CID 18039682

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

methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18039682) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18039682
• Molecular Formula: C23H35N3O8
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.24
• IUPAC Name: methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C23H35N3O8/c1-14(2)18(25-22(32)34-23(3,4)5)21(31)26(10-11-27)19(15-8-7-9-16(28)12-15)20(30)24-13-17(29)33-6/h7-9,12,14,18-19,27-28H,10-11,13H2,1-6H3,(H,24,30)(H,25,32)
• InChIKey: VKHWGCQWTXEHGG-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (CID 18039682) is methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is VKHWGCQWTXEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-14(2)18(25-22(32)34-23(3,4)5)21(31)26(10-11-27)19(15-8-7-9-16(28)12-15)20(30)24-13-17(29)33-6/h7-9,12,14,18-19,27-28H,10-11,13H2,1-6H3,(H,24,30)(H,25,32).

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

methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 481.55 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18039682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).