methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate

C30H31IN2O6 — CID 11814288

About methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate

methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate (PubChem CID 11814288) has the molecular formula C30H31IN2O6 and a molecular weight of 642.49 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate
• PubChem CID: 11814288
• Molecular Formula: C30H31IN2O6
• Molecular Weight: 642.49 g/mol
• Exact Mass: 642.12
• IUPAC Name: methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(I)c1
• InChI: InChI=1S/C30H31IN2O6/c1-30(2,3)39-17-26(27(34)32-25-14-13-18(15-24(25)31)28(35)37-4)33-29(36)38-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-15,23,26H,16-17H2,1-4H3,(H,32,34)(H,33,36)/t26-/m1/s1
• InChIKey: UQWVFIACXGZQKI-AREMUKBSSA-N
• XLogP: 5.74
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate?

The IUPAC name of methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate (CID 11814288) is methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate.

What is the SMILES notation for methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate?

The canonical SMILES for methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate is COC(=O)c1ccc(NC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(I)c1.

What is the InChIKey of methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate?

The InChIKey is UQWVFIACXGZQKI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31IN2O6/c1-30(2,3)39-17-26(27(34)32-25-14-13-18(15-24(25)31)28(35)37-4)33-29(36)38-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-15,23,26H,16-17H2,1-4H3,(H,32,34)(H,33,36)/t26-/m1/s1.

What are the key properties of methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate?

methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate has a molecular weight of 642.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate is sourced from PubChem (CID 11814288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).