benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

C24H30IN3O6 — CID 163672335

About benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (PubChem CID 163672335) has the molecular formula C24H30IN3O6 and a molecular weight of 583.42 g/mol. Its IUPAC name is benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
• PubChem CID: 163672335
• Molecular Formula: C24H30IN3O6
• Molecular Weight: 583.42 g/mol
• Exact Mass: 583.12
• IUPAC Name: benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
• SMILES: COc1ccc([C@@H](C(=O)N[C@@H](N)C(=O)OCc2ccccc2)N(C)C(=O)OC(C)(C)C)cc1I
• InChI: InChI=1S/C24H30IN3O6/c1-24(2,3)34-23(31)28(4)19(16-11-12-18(32-5)17(25)13-16)21(29)27-20(26)22(30)33-14-15-9-7-6-8-10-15/h6-13,19-20H,14,26H2,1-5H3,(H,27,29)/t19-,20+/m0/s1
• InChIKey: JDQOQCSGUCQUFT-VQTJNVASSA-N
• XLogP: 3.35
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The IUPAC name of benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (CID 163672335) is benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.

What is the SMILES notation for benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The canonical SMILES for benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is COc1ccc([C@@H](C(=O)N[C@@H](N)C(=O)OCc2ccccc2)N(C)C(=O)OC(C)(C)C)cc1I.

What is the InChIKey of benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

The InChIKey is JDQOQCSGUCQUFT-VQTJNVASSA-N. The full InChI is InChI=1S/C24H30IN3O6/c1-24(2,3)34-23(31)28(4)19(16-11-12-18(32-5)17(25)13-16)21(29)27-20(26)22(30)33-14-15-9-7-6-8-10-15/h6-13,19-20H,14,26H2,1-5H3,(H,27,29)/t19-,20+/m0/s1.

What are the key properties of benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?

benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate has a molecular weight of 583.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 163672335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).