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

C24H35N3O7S — CID 18027937

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

methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18027937) has the molecular formula C24H35N3O7S and a molecular weight of 509.63 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18027937
• Molecular Formula: C24H35N3O7S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.22
• IUPAC Name: methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C24H35N3O7S/c1-24(2,3)34-23(32)26-17(12-13-35-5)22(31)27(15-10-11-15)20(16-8-6-7-9-18(16)28)21(30)25-14-19(29)33-4/h6-9,15,17,20,28H,10-14H2,1-5H3,(H,25,30)(H,26,32)
• InChIKey: JFJQGQPBZKRMSN-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (CID 18027937) is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C1CC1.

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

The InChIKey is JFJQGQPBZKRMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7S/c1-24(2,3)34-23(32)26-17(12-13-35-5)22(31)27(15-10-11-15)20(16-8-6-7-9-18(16)28)21(30)25-14-19(29)33-4/h6-9,15,17,20,28H,10-14H2,1-5H3,(H,25,30)(H,26,32).

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

methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 509.63 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).