2,2-bis[(2-iodoacetyl)amino]hexanoic acid

C10H16I2N2O4 — CID 174978685

IUPAC2,2-bis[(2-iodoacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)CI)(NC(=O)CI)C(=O)O
InChIInChI=1S/C10H16I2N2O4/c1-2-3-4-10(9(17)18,13-7(15)5-11)14-8(16)6-12/h2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZEFAQXFLAYNYQS-UHFFFAOYSA-N
MW482.06 g/mol
LogP1.06
Rot. Bonds8

About 2,2-bis[(2-iodoacetyl)amino]hexanoic acid

2,2-bis[(2-iodoacetyl)amino]hexanoic acid (PubChem CID 174978685) has the molecular formula C10H16I2N2O4 and a molecular weight of 482.06 g/mol. Its IUPAC name is 2,2-bis[(2-iodoacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2,2-bis[(2-iodoacetyl)amino]hexanoic acid
PubChem CID174978685
Molecular FormulaC10H16I2N2O4
Molecular Weight482.06 g/mol
Exact Mass481.92
IUPAC Name2,2-bis[(2-iodoacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)CI)(NC(=O)CI)C(=O)O
InChIInChI=1S/C10H16I2N2O4/c1-2-3-4-10(9(17)18,13-7(15)5-11)14-8(16)6-12/h2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZEFAQXFLAYNYQS-UHFFFAOYSA-N
XLogP1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.06
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid
CID 174706308
2-ethyl-2-iodohexanoic acid
CID 87787104
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-butyl-2-methylhexanoic acid
CID 15930803
(2R,6S)-6-amino-2-(hexanoylamino)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175275517
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2-diethylhexanoic acid;indigane
CID 175172164
2-heptyl-2-methylpropanedioic acid
CID 89147986
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;nickel
CID 174321081
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2-iodoacetyl)amino]hexanoic acid?
The IUPAC name of 2,2-bis[(2-iodoacetyl)amino]hexanoic acid (CID 174978685) is 2,2-bis[(2-iodoacetyl)amino]hexanoic acid.
What is the SMILES notation for 2,2-bis[(2-iodoacetyl)amino]hexanoic acid?
The canonical SMILES for 2,2-bis[(2-iodoacetyl)amino]hexanoic acid is CCCCC(NC(=O)CI)(NC(=O)CI)C(=O)O.
What is the InChIKey of 2,2-bis[(2-iodoacetyl)amino]hexanoic acid?
The InChIKey is ZEFAQXFLAYNYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16I2N2O4/c1-2-3-4-10(9(17)18,13-7(15)5-11)14-8(16)6-12/h2-6H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,2-bis[(2-iodoacetyl)amino]hexanoic acid?
2,2-bis[(2-iodoacetyl)amino]hexanoic acid has a molecular weight of 482.06 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2-iodoacetyl)amino]hexanoic acid is sourced from PubChem (CID 174978685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).