methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate

C24H37N3O6S — CID 18057517

About methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate

methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate (PubChem CID 18057517) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
• PubChem CID: 18057517
• Molecular Formula: C24H37N3O6S
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.24
• IUPAC Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C24H37N3O6S/c1-14(2)27(22(30)17(13-34)26-23(31)33-24(5,6)7)20(21(29)25-12-18(28)32-8)19-15(3)10-9-11-16(19)4/h9-11,14,17,20,34H,12-13H2,1-8H3,(H,25,29)(H,26,31)
• InChIKey: CRRHWLCQEVRDJH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	2.69
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-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate (CID 18057517) is methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

The InChIKey is CRRHWLCQEVRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-14(2)27(22(30)17(13-34)26-23(31)33-24(5,6)7)20(21(29)25-12-18(28)32-8)19-15(3)10-9-11-16(19)4/h9-11,14,17,20,34H,12-13H2,1-8H3,(H,25,29)(H,26,31).

What are the key properties of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate?

methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate has a molecular weight of 495.64 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate is sourced from PubChem (CID 18057517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).