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

C22H33N3O7S — CID 18056752

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

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate (PubChem CID 18056752) has the molecular formula C22H33N3O7S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18056752
• Molecular Formula: C22H33N3O7S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.20
• IUPAC Name: methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33N3O7S/c1-14-7-6-8-15(11-14)18(19(28)23-12-17(27)31-5)25(9-10-26)20(29)16(13-33)24-21(30)32-22(2,3)4/h6-8,11,16,18,26,33H,9-10,12-13H2,1-5H3,(H,23,28)(H,24,30)
• InChIKey: ZNFJMXMXDMNXCH-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate (CID 18056752) is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate.

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

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

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

The InChIKey is ZNFJMXMXDMNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7S/c1-14-7-6-8-15(11-14)18(19(28)23-12-17(27)31-5)25(9-10-26)20(29)16(13-33)24-21(30)32-22(2,3)4/h6-8,11,16,18,26,33H,9-10,12-13H2,1-5H3,(H,23,28)(H,24,30).

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

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate has a molecular weight of 483.59 g/mol, XLogP of 0.97, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18056752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).