methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate

C23H33N3O6S2 — CID 156901414

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate (PubChem CID 156901414) has the molecular formula C23H33N3O6S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate
• PubChem CID: 156901414
• Molecular Formula: C23H33N3O6S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.18
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccc(OC(=S)NCCCCS(C)=O)cc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H33N3O6S2/c1-23(2,3)32-21(28)26-19(20(27)30-4)12-15-14-25-18-9-8-16(13-17(15)18)31-22(33)24-10-6-7-11-34(5)29/h8-9,13-14,19,25H,6-7,10-12H2,1-5H3,(H,24,33)(H,26,28)/t19-,34?/m0/s1
• InChIKey: ULZJDAIDQJACHH-IZPSYREMSA-N
• XLogP: 3.19
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate (CID 156901414) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(OC(=S)NCCCCS(C)=O)cc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate?

The InChIKey is ULZJDAIDQJACHH-IZPSYREMSA-N. The full InChI is InChI=1S/C23H33N3O6S2/c1-23(2,3)32-21(28)26-19(20(27)30-4)12-15-14-25-18-9-8-16(13-17(15)18)31-22(33)24-10-6-7-11-34(5)29/h8-9,13-14,19,25H,6-7,10-12H2,1-5H3,(H,24,33)(H,26,28)/t19-,34?/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate has a molecular weight of 511.67 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 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-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 156901414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).