2-(1-iodoethylamino)butanedioic acid

C6H10INO4 — CID 155084761

IUPAC2-(1-iodoethylamino)butanedioic acid
SMILESCC(I)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10INO4/c1-3(7)8-4(6(11)12)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyUKZJQCUQIVETGT-UHFFFAOYSA-N
MW287.05 g/mol
LogP0.28
Rot. Bonds5

About 2-(1-iodoethylamino)butanedioic acid

2-(1-iodoethylamino)butanedioic acid (PubChem CID 155084761) has the molecular formula C6H10INO4 and a molecular weight of 287.05 g/mol. Its IUPAC name is 2-(1-iodoethylamino)butanedioic acid.

Molecular Properties

Compound Name2-(1-iodoethylamino)butanedioic acid
PubChem CID155084761
Molecular FormulaC6H10INO4
Molecular Weight287.05 g/mol
Exact Mass286.97
IUPAC Name2-(1-iodoethylamino)butanedioic acid
SMILESCC(I)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10INO4/c1-3(7)8-4(6(11)12)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyUKZJQCUQIVETGT-UHFFFAOYSA-N
XLogP0.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
ethene;2-(methylamino)butanedioic acid
CID 174781740
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
2-(oxomethylamino)butanedioic acid
CID 147473019
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526

Frequently Asked Questions

What is the IUPAC name of 2-(1-iodoethylamino)butanedioic acid?
The IUPAC name of 2-(1-iodoethylamino)butanedioic acid (CID 155084761) is 2-(1-iodoethylamino)butanedioic acid.
What is the SMILES notation for 2-(1-iodoethylamino)butanedioic acid?
The canonical SMILES for 2-(1-iodoethylamino)butanedioic acid is CC(I)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-iodoethylamino)butanedioic acid?
The InChIKey is UKZJQCUQIVETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10INO4/c1-3(7)8-4(6(11)12)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1-iodoethylamino)butanedioic acid?
2-(1-iodoethylamino)butanedioic acid has a molecular weight of 287.05 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodoethylamino)butanedioic acid is sourced from PubChem (CID 155084761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).