methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate

C22H32N2O6S — CID 100959153

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate (PubChem CID 100959153) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate
• PubChem CID: 100959153
• Molecular Formula: C22H32N2O6S
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.20
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate
• SMILES: COC(=O)[C@H](NC(=O)OC(C)(C)C)C(=S)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N2O6S/c1-21(2,3)29-18(25)15(13-14-11-9-8-10-12-14)23-17(31)16(19(26)28-7)24-20(27)30-22(4,5)6/h8-12,15-16H,13H2,1-7H3,(H,23,31)(H,24,27)/t15-,16+/m0/s1
• InChIKey: FYMZIRNAEGPHJQ-JKSUJKDBSA-N
• XLogP: 2.92
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate (CID 100959153) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate is COC(=O)[C@H](NC(=O)OC(C)(C)C)C(=S)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate?

The InChIKey is FYMZIRNAEGPHJQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-21(2,3)29-18(25)15(13-14-11-9-8-10-12-14)23-17(31)16(19(26)28-7)24-20(27)30-22(4,5)6/h8-12,15-16H,13H2,1-7H3,(H,23,31)(H,24,27)/t15-,16+/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate has a molecular weight of 452.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 100959153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).