(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid

C31H43N2O14PS — CID 16729889

About (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 16729889) has the molecular formula C31H43N2O14PS and a molecular weight of 730.73 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 16729889
• Molecular Formula: C31H43N2O14PS
• Molecular Weight: 730.73 g/mol
• Exact Mass: 730.22
• IUPAC Name: (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1
• InChI: InChI=1S/C31H43N2O14PS/c1-19(2)15-33(49(41,42)24-10-6-22(34)7-11-24)16-27(35)26(32-31(38)46-28-17-44-30-25(28)12-13-43-30)14-21-4-8-23(9-5-21)45-18-48(39,40)47-20(3)29(36)37/h4-11,19-20,25-28,30,34-35H,12-18H2,1-3H3,(H,32,38)(H,36,37)(H,39,40)/t20-,25-,26-,27+,28-,30+/m0/s1
• InChIKey: BMAQJVPSOVFXOZ-QASFHVGWSA-N
• XLogP: 2.51
• TPSA: 227.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.73
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid (CID 16729889) is (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is BMAQJVPSOVFXOZ-QASFHVGWSA-N. The full InChI is InChI=1S/C31H43N2O14PS/c1-19(2)15-33(49(41,42)24-10-6-22(34)7-11-24)16-27(35)26(32-31(38)46-28-17-44-30-25(28)12-13-43-30)14-21-4-8-23(9-5-21)45-18-48(39,40)47-20(3)29(36)37/h4-11,19-20,25-28,30,34-35H,12-18H2,1-3H3,(H,32,38)(H,36,37)(H,39,40)/t20-,25-,26-,27+,28-,30+/m0/s1.

What are the key properties of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 730.73 g/mol, XLogP of 2.51, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 16729889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).