4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

C23H46N2O10S4 — CID 150234677

About 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (PubChem CID 150234677) has the molecular formula C23H46N2O10S4 and a molecular weight of 638.89 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
• PubChem CID: 150234677
• Molecular Formula: C23H46N2O10S4
• Molecular Weight: 638.89 g/mol
• Exact Mass: 638.20
• IUPAC Name: 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
• SMILES: CC(C)(C)COS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H46N2O10S4/c1-21(2,3)16-33-39(31,32)13-11-18(25-20(27)35-23(7,8)9)15-37-36-14-17(10-12-38(28,29)30)24-19(26)34-22(4,5)6/h17-18H,10-16H2,1-9H3,(H,24,26)(H,25,27)(H,28,29,30)
• InChIKey: FWFYUVHNUQWWAL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 174.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.89
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?

The IUPAC name of 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (CID 150234677) is 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.

What is the SMILES notation for 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?

The canonical SMILES for 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is CC(C)(C)COS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?

The InChIKey is FWFYUVHNUQWWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O10S4/c1-21(2,3)16-33-39(31,32)13-11-18(25-20(27)35-23(7,8)9)15-37-36-14-17(10-12-38(28,29)30)24-19(26)34-22(4,5)6/h17-18H,10-16H2,1-9H3,(H,24,26)(H,25,27)(H,28,29,30).

What are the key properties of 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?

4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid has a molecular weight of 638.89 g/mol, XLogP of 4.21, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is sourced from PubChem (CID 150234677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).