(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C28H28INO5 — CID 163405629

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 163405629) has the molecular formula C28H28INO5 and a molecular weight of 585.44 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• PubChem CID: 163405629
• Molecular Formula: C28H28INO5
• Molecular Weight: 585.44 g/mol
• Exact Mass: 585.10
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• SMILES: CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1I
• InChI: InChI=1S/C28H28INO5/c1-28(2,3)35-25-13-12-17(14-23(25)29)15-24(26(31)32)30-27(33)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,30,33)(H,31,32)/t24-/m1/s1
• InChIKey: WKCHAWMBHIOWQA-XMMPIXPASA-N
• XLogP: 6.00
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 163405629) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1I.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The InChIKey is WKCHAWMBHIOWQA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28INO5/c1-28(2,3)35-25-13-12-17(14-23(25)29)15-24(26(31)32)30-27(33)34-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,30,33)(H,31,32)/t24-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 585.44 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 163405629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).