methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate

C22H36IN3O5Si — CID 11017284

About methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate (PubChem CID 11017284) has the molecular formula C22H36IN3O5Si and a molecular weight of 577.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate
• PubChem CID: 11017284
• Molecular Formula: C22H36IN3O5Si
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.15
• IUPAC Name: methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(I)c1)N(C)C(=O)CN
• InChI: InChI=1S/C22H36IN3O5Si/c1-14(21(29)30-6)25-20(28)17(26(5)19(27)13-24)12-15-9-10-18(16(23)11-15)31-32(7,8)22(2,3)4/h9-11,14,17H,12-13,24H2,1-8H3,(H,25,28)/t14-,17+/m0/s1
• InChIKey: RJKUOWMSLVPLCB-WMLDXEAASA-N
• XLogP: 2.68
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate (CID 11017284) is methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(I)c1)N(C)C(=O)CN.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate?

The InChIKey is RJKUOWMSLVPLCB-WMLDXEAASA-N. The full InChI is InChI=1S/C22H36IN3O5Si/c1-14(21(29)30-6)25-20(28)17(26(5)19(27)13-24)12-15-9-10-18(16(23)11-15)31-32(7,8)22(2,3)4/h9-11,14,17H,12-13,24H2,1-8H3,(H,25,28)/t14-,17+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate?

methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate has a molecular weight of 577.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 11017284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).