3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid

C15H26IN3O6 — CID 14706629

IUPAC3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CNC(=O)CI)C(=O)O
InChIInChI=1S/C15H26IN3O6/c1-5-6-9(19-14(24)25-15(2,3)4)12(21)18-10(13(22)23)8-17-11(20)7-16/h9-10H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,19,24)(H,22,23)
InChIKeyMMQAHIIHLXOJIL-UHFFFAOYSA-N
MW471.29 g/mol
LogP0.80
Rot. Bonds9

About 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid

3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid (PubChem CID 14706629) has the molecular formula C15H26IN3O6 and a molecular weight of 471.29 g/mol. Its IUPAC name is 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid
PubChem CID14706629
Molecular FormulaC15H26IN3O6
Molecular Weight471.29 g/mol
Exact Mass471.09
IUPAC Name3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CNC(=O)CI)C(=O)O
InChIInChI=1S/C15H26IN3O6/c1-5-6-9(19-14(24)25-15(2,3)4)12(21)18-10(13(22)23)8-17-11(20)7-16/h9-10H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,19,24)(H,22,23)
InChIKeyMMQAHIIHLXOJIL-UHFFFAOYSA-N
XLogP0.80
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 333461
CID 333461
CID 6992569
CID 6992569
CID 86308274
CID 86308274
CID 45270113
CID 45270113
CID 76720912
CID 76720912
CID 14706624
CID 14706624
CID 44325818
CID 44325818
CID 90680359
CID 90680359
CID 138991037
CID 138991037
CID 14655139
CID 14655139
CID 5487156
CID 5487156
CID 4589031
CID 4589031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid?
The IUPAC name of 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid (CID 14706629) is 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid?
The canonical SMILES for 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid is CCCC(NC(=O)OC(C)(C)C)C(=O)NC(CNC(=O)CI)C(=O)O.
What is the InChIKey of 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid?
The InChIKey is MMQAHIIHLXOJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26IN3O6/c1-5-6-9(19-14(24)25-15(2,3)4)12(21)18-10(13(22)23)8-17-11(20)7-16/h9-10H,5-8H2,1-4H3,(H,17,20)(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid?
3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid has a molecular weight of 471.29 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodoacetyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoic acid is sourced from PubChem (CID 14706629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).