methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate

C26H32IN3O8 — CID 44518052

About methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate

methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate (PubChem CID 44518052) has the molecular formula C26H32IN3O8 and a molecular weight of 641.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate
• PubChem CID: 44518052
• Molecular Formula: C26H32IN3O8
• Molecular Weight: 641.46 g/mol
• Exact Mass: 641.12
• IUPAC Name: methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2cc(I)ccc2OC)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32IN3O8/c1-26(2,3)38-25(34)30-18(14-22(28)31)23(32)29-19(24(33)36-5)12-15-6-9-17(10-7-15)37-21-13-16(27)8-11-20(21)35-4/h6-11,13,18-19H,12,14H2,1-5H3,(H2,28,31)(H,29,32)(H,30,34)/t18-,19+/m1/s1
• InChIKey: NRTIWZBHQYJHBK-MOPGFXCFSA-N
• XLogP: 3.06
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
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 methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate (CID 44518052) is methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2cc(I)ccc2OC)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate?

The InChIKey is NRTIWZBHQYJHBK-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H32IN3O8/c1-26(2,3)38-25(34)30-18(14-22(28)31)23(32)29-19(24(33)36-5)12-15-6-9-17(10-7-15)37-21-13-16(27)8-11-20(21)35-4/h6-11,13,18-19H,12,14H2,1-5H3,(H2,28,31)(H,29,32)(H,30,34)/t18-,19+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate?

methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate has a molecular weight of 641.46 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 44518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).