methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

C24H37N3O7 — CID 18013087

About methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (PubChem CID 18013087) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18013087
• Molecular Formula: C24H37N3O7
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.26
• IUPAC Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• SMILES: CCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C24H37N3O7/c1-8-9-12-27(22(31)16(3)26-23(32)34-24(4,5)6)20(21(30)25-14-19(29)33-7)17-10-11-18(28)15(2)13-17/h10-11,13,16,20,28H,8-9,12,14H2,1-7H3,(H,25,30)(H,26,32)
• InChIKey: ZYBIFBFDASQBOP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (CID 18013087) is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1.

What is the InChIKey of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The InChIKey is ZYBIFBFDASQBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-8-9-12-27(22(31)16(3)26-23(32)34-24(4,5)6)20(21(30)25-14-19(29)33-7)17-10-11-18(28)15(2)13-17/h10-11,13,16,20,28H,8-9,12,14H2,1-7H3,(H,25,30)(H,26,32).

What are the key properties of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate has a molecular weight of 479.57 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18013087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).