methyl 3-(carboniodidoylamino)propanoate

C5H8INO3 — CID 129042204

IUPACmethyl 3-(carboniodidoylamino)propanoate
SMILESCOC(=O)CCNC(=O)I
InChIInChI=1S/C5H8INO3/c1-10-4(8)2-3-7-5(6)9/h2-3H2,1H3,(H,7,9)
InChIKeyODVGDLQIJROWAM-UHFFFAOYSA-N
MW257.03 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-(carboniodidoylamino)propanoate

methyl 3-(carboniodidoylamino)propanoate (PubChem CID 129042204) has the molecular formula C5H8INO3 and a molecular weight of 257.03 g/mol. Its IUPAC name is methyl 3-(carboniodidoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(carboniodidoylamino)propanoate
PubChem CID129042204
Molecular FormulaC5H8INO3
Molecular Weight257.03 g/mol
Exact Mass256.95
IUPAC Namemethyl 3-(carboniodidoylamino)propanoate
SMILESCOC(=O)CCNC(=O)I
InChIInChI=1S/C5H8INO3/c1-10-4(8)2-3-7-5(6)9/h2-3H2,1H3,(H,7,9)
InChIKeyODVGDLQIJROWAM-UHFFFAOYSA-N
XLogP0.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.03
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(prop-2-ynoylamino)propanoate
CID 61294653
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 3-(acetyloxycarbonylamino)propanoate
CID 174888449
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
methyl 3-(2-aminobutanoylamino)propanoate
CID 61252896

Frequently Asked Questions

What is the IUPAC name of methyl 3-(carboniodidoylamino)propanoate?
The IUPAC name of methyl 3-(carboniodidoylamino)propanoate (CID 129042204) is methyl 3-(carboniodidoylamino)propanoate.
What is the SMILES notation for methyl 3-(carboniodidoylamino)propanoate?
The canonical SMILES for methyl 3-(carboniodidoylamino)propanoate is COC(=O)CCNC(=O)I.
What is the InChIKey of methyl 3-(carboniodidoylamino)propanoate?
The InChIKey is ODVGDLQIJROWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO3/c1-10-4(8)2-3-7-5(6)9/h2-3H2,1H3,(H,7,9).
What are the key properties of methyl 3-(carboniodidoylamino)propanoate?
methyl 3-(carboniodidoylamino)propanoate has a molecular weight of 257.03 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carboniodidoylamino)propanoate is sourced from PubChem (CID 129042204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).