bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate

C33H52N4O8S2 — CID 88862891

About bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate

bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate (PubChem CID 88862891) has the molecular formula C33H52N4O8S2 and a molecular weight of 696.93 g/mol. Its IUPAC name is bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate.

Molecular Properties

• Compound Name: bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
• PubChem CID: 88862891
• Molecular Formula: C33H52N4O8S2
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.32
• IUPAC Name: bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
• SMILES: CC(C)(CCNC(=O)[C@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCNC(=O)[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C33H52N4O8S2/c1-32(2,16-18-36-30(38)28(34)22-26-12-7-5-8-13-26)24-44-46(40,41)20-11-21-47(42,43)45-25-33(3,4)17-19-37-31(39)29(35)23-27-14-9-6-10-15-27/h5-10,12-15,28-29H,11,16-25,34-35H2,1-4H3,(H,36,38)(H,37,39)/t28-,29-/m1/s1
• InChIKey: UYQFFELXZWGRHQ-FQLXRVMXSA-N
• XLogP: 2.27
• TPSA: 196.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate?

The IUPAC name of bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate (CID 88862891) is bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate.

What is the SMILES notation for bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate?

The canonical SMILES for bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate is CC(C)(CCNC(=O)[C@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCNC(=O)[C@H](N)Cc1ccccc1.

What is the InChIKey of bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate?

The InChIKey is UYQFFELXZWGRHQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H52N4O8S2/c1-32(2,16-18-36-30(38)28(34)22-26-12-7-5-8-13-26)24-44-46(40,41)20-11-21-47(42,43)45-25-33(3,4)17-19-37-31(39)29(35)23-27-14-9-6-10-15-27/h5-10,12-15,28-29H,11,16-25,34-35H2,1-4H3,(H,36,38)(H,37,39)/t28-,29-/m1/s1.

What are the key properties of bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate?

bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate has a molecular weight of 696.93 g/mol, XLogP of 2.27, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate is sourced from PubChem (CID 88862891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).