2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid

C14H22N6O2 — CID 102225246

IUPAC2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C14H22N6O2/c15-11(14(21)22)3-1-2-8-20(9-12-16-4-5-17-12)10-13-18-6-7-19-13/h4-7,11H,1-3,8-10,15H2,(H,16,17)(H,18,19)(H,21,22)
InChIKeyDQPLLPMXHIVATF-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.72
Rot. Bonds10

About 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid

2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid (PubChem CID 102225246) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
PubChem CID102225246
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C14H22N6O2/c15-11(14(21)22)3-1-2-8-20(9-12-16-4-5-17-12)10-13-18-6-7-19-13/h4-7,11H,1-3,8-10,15H2,(H,16,17)(H,18,19)(H,21,22)
InChIKeyDQPLLPMXHIVATF-UHFFFAOYSA-N
XLogP0.72
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
CID 91137328
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
CID 70867288
2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
CID 67422068
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
6-amino-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylheptanamide
CID 65291202
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid
CID 71561780
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
(2S)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid;technetium
CID 59408651

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid (CID 102225246) is 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid is NC(CCCCN(Cc1ncc[nH]1)Cc1ncc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid?
The InChIKey is DQPLLPMXHIVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c15-11(14(21)22)3-1-2-8-20(9-12-16-4-5-17-12)10-13-18-6-7-19-13/h4-7,11H,1-3,8-10,15H2,(H,16,17)(H,18,19)(H,21,22).
What are the key properties of 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid?
2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid has a molecular weight of 306.37 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 102225246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).