2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate

C14H24IN2O4- — CID 19939712

IUPAC2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)C(CCCC)NC(=O)CI)C(=O)[O-]
InChIInChI=1S/C14H25IN2O4/c1-3-5-7-10(16-12(18)9-15)13(19)17-11(14(20)21)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1
InChIKeyKGIQCMUPBSOGII-UHFFFAOYSA-M
MW411.26 g/mol
LogP0.52
Rot. Bonds11

About 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate

2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate (PubChem CID 19939712) has the molecular formula C14H24IN2O4- and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
PubChem CID19939712
Molecular FormulaC14H24IN2O4-
Molecular Weight411.26 g/mol
Exact Mass411.08
IUPAC Name2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)C(CCCC)NC(=O)CI)C(=O)[O-]
InChIInChI=1S/C14H25IN2O4/c1-3-5-7-10(16-12(18)9-15)13(19)17-11(14(20)21)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1
InChIKeyKGIQCMUPBSOGII-UHFFFAOYSA-M
XLogP0.52
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamidohexanoate
CID 6995105
(2R)-2-[(2,2-diphenylacetyl)amino]hexanoate
CID 7459794
(2R)-2-methylhexanoate
CID 6999857
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
copper bis(2-methylhexanoate)
CID 19768945
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
CID 134820170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The IUPAC name of 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate (CID 19939712) is 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate.
What is the SMILES notation for 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The canonical SMILES for 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate is CCCCC(NC(=O)C(CCCC)NC(=O)CI)C(=O)[O-].
What is the InChIKey of 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
The InChIKey is KGIQCMUPBSOGII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25IN2O4/c1-3-5-7-10(16-12(18)9-15)13(19)17-11(14(20)21)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1.
What are the key properties of 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate?
2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate has a molecular weight of 411.26 g/mol, XLogP of 0.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate is sourced from PubChem (CID 19939712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).