methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate

C23H35N3O6S — CID 18057322

About methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate

methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate (PubChem CID 18057322) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
• PubChem CID: 18057322
• Molecular Formula: C23H35N3O6S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.22
• IUPAC Name: methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C23H35N3O6S/c1-14(2)26(21(29)17(13-33)25-22(30)32-23(4,5)6)19(16-10-8-9-15(3)11-16)20(28)24-12-18(27)31-7/h8-11,14,17,19,33H,12-13H2,1-7H3,(H,24,28)(H,25,30)
• InChIKey: LZZAUCMNEPPOSD-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate (CID 18057322) is methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The InChIKey is LZZAUCMNEPPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6S/c1-14(2)26(21(29)17(13-33)25-22(30)32-23(4,5)6)19(16-10-8-9-15(3)11-16)20(28)24-12-18(27)31-7/h8-11,14,17,19,33H,12-13H2,1-7H3,(H,24,28)(H,25,30).

What are the key properties of methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate has a molecular weight of 481.62 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate is sourced from PubChem (CID 18057322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).