methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate

C27H43N3O7S — CID 18031147

About methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18031147) has the molecular formula C27H43N3O7S and a molecular weight of 553.72 g/mol. Its IUPAC name is methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18031147
• Molecular Formula: C27H43N3O7S
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.28
• IUPAC Name: methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
• SMILES: CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)cc1
• InChI: InChI=1S/C27H43N3O7S/c1-7-8-9-10-16-30(25(34)21(15-17-38-6)29-26(35)37-27(2,3)4)23(19-11-13-20(31)14-12-19)24(33)28-18-22(32)36-5/h11-14,21,23,31H,7-10,15-18H2,1-6H3,(H,28,33)(H,29,35)
• InChIKey: MWSKSTYVSJPVGM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate (CID 18031147) is methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate is CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)cc1.

What is the InChIKey of methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is MWSKSTYVSJPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7S/c1-7-8-9-10-16-30(25(34)21(15-17-38-6)29-26(35)37-27(2,3)4)23(19-11-13-20(31)14-12-19)24(33)28-18-22(32)36-5/h11-14,21,23,31H,7-10,15-18H2,1-6H3,(H,28,33)(H,29,35).

What are the key properties of methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 553.72 g/mol, XLogP of 3.78, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18031147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).