2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid

C29H28N2O10S2 — CID 95709954

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid (PubChem CID 95709954) has the molecular formula C29H28N2O10S2 and a molecular weight of 628.68 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid
• PubChem CID: 95709954
• Molecular Formula: C29H28N2O10S2
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.12
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSS(C)(=O)=O)C(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C29H28N2O10S2/c1-29(2,3)41-28(37)31-22(14-42-43(4,38)39)26(34)30-15-5-8-18(21(11-15)27(35)36)25-19-9-6-16(32)12-23(19)40-24-13-17(33)7-10-20(24)25/h5-13,22,32H,14H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)/t22-/m0/s1
• InChIKey: ZZUGASBFWLQFLK-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid (CID 95709954) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid is CC(C)(C)OC(=O)N[C@@H](CSS(C)(=O)=O)C(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid?

The InChIKey is ZZUGASBFWLQFLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N2O10S2/c1-29(2,3)41-28(37)31-22(14-42-43(4,38)39)26(34)30-15-5-8-18(21(11-15)27(35)36)25-19-9-6-16(32)12-23(19)40-24-13-17(33)7-10-20(24)25/h5-13,22,32H,14H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)/t22-/m0/s1.

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid has a molecular weight of 628.68 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonylsulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 95709954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).