(2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid

C25H27I2N3O7 — CID 56988491

About (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid

(2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid (PubChem CID 56988491) has the molecular formula C25H27I2N3O7 and a molecular weight of 735.31 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid
• PubChem CID: 56988491
• Molecular Formula: C25H27I2N3O7
• Molecular Weight: 735.31 g/mol
• Exact Mass: 734.99
• IUPAC Name: (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid
• SMILES: Cc1c(C[C@H](Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)O)cc(I)c(O)c1I
• InChI: InChI=1S/C25H27I2N3O7/c1-11-13(10-28-24(35)37-25(3,4)5)6-7-16-18(11)22(34)36-23(29-16)30-17(21(32)33)9-14-8-15(26)20(31)19(27)12(14)2/h6-8,17,31H,9-10H2,1-5H3,(H,28,35)(H,29,30)(H,32,33)/t17-/m0/s1
• InChIKey: JAZJQPRQURIJFG-KRWDZBQOSA-N
• XLogP: 4.85
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.31
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid (CID 56988491) is (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid is Cc1c(C[C@H](Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)O)cc(I)c(O)c1I.

What is the InChIKey of (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid?

The InChIKey is JAZJQPRQURIJFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27I2N3O7/c1-11-13(10-28-24(35)37-25(3,4)5)6-7-16-18(11)22(34)36-23(29-16)30-17(21(32)33)9-14-8-15(26)20(31)19(27)12(14)2/h6-8,17,31H,9-10H2,1-5H3,(H,28,35)(H,29,30)(H,32,33)/t17-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid?

(2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid has a molecular weight of 735.31 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxy-3,5-diiodo-2-methylphenyl)-2-[[5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 56988491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).