methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate

C22H32N2O7S — CID 100959148

About methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate

methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate (PubChem CID 100959148) has the molecular formula C22H32N2O7S and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
• PubChem CID: 100959148
• Molecular Formula: C22H32N2O7S
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.19
• IUPAC Name: methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
• SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O7S/c1-21(2,3)30-18(26)15(12-13-8-10-14(25)11-9-13)23-17(32)16(19(27)29-7)24-20(28)31-22(4,5)6/h8-11,15-16,25H,12H2,1-7H3,(H,23,32)(H,24,28)/t15-,16-/m0/s1
• InChIKey: DYZCXQGSWUCUET-HOTGVXAUSA-N
• XLogP: 2.63
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate?

The IUPAC name of methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate (CID 100959148) is methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate.

What is the SMILES notation for methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate?

The canonical SMILES for methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=S)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate?

The InChIKey is DYZCXQGSWUCUET-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H32N2O7S/c1-21(2,3)30-18(26)15(12-13-8-10-14(25)11-9-13)23-17(32)16(19(27)29-7)24-20(28)31-22(4,5)6/h8-11,15-16,25H,12H2,1-7H3,(H,23,32)(H,24,28)/t15-,16-/m0/s1.

What are the key properties of methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate?

methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate has a molecular weight of 468.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 100959148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).