(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid

C16H26N6O2 — CID 91137328

IUPAC(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
SMILESCc1cnc(CN(CCCC[C@H](N)C(=O)O)Cc2ncc(C)[nH]2)[nH]1
InChIInChI=1S/C16H26N6O2/c1-11-7-18-14(20-11)9-22(10-15-19-8-12(2)21-15)6-4-3-5-13(17)16(23)24/h7-8,13H,3-6,9-10,17H2,1-2H3,(H,18,20)(H,19,21)(H,23,24)/t13-/m0/s1
InChIKeyZXLCTWKDVUEJCG-ZDUSSCGKSA-N
MW334.42 g/mol
LogP1.33
Rot. Bonds10

About (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid

(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid (PubChem CID 91137328) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
PubChem CID91137328
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
SMILESCc1cnc(CN(CCCC[C@H](N)C(=O)O)Cc2ncc(C)[nH]2)[nH]1
InChIInChI=1S/C16H26N6O2/c1-11-7-18-14(20-11)9-22(10-15-19-8-12(2)21-15)6-4-3-5-13(17)16(23)24/h7-8,13H,3-6,9-10,17H2,1-2H3,(H,18,20)(H,19,21)(H,23,24)/t13-/m0/s1
InChIKeyZXLCTWKDVUEJCG-ZDUSSCGKSA-N
XLogP1.33
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.33
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

2-amino-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
CID 102225246
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
CID 70867288
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
(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
(2S)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid;technetium
CID 59408651
2-amino-5-(2-amino-1H-imidazol-5-yl)pentanoic acid
CID 46237591
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid (CID 91137328) is (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid is Cc1cnc(CN(CCCC[C@H](N)C(=O)O)Cc2ncc(C)[nH]2)[nH]1.
What is the InChIKey of (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid?
The InChIKey is ZXLCTWKDVUEJCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-11-7-18-14(20-11)9-22(10-15-19-8-12(2)21-15)6-4-3-5-13(17)16(23)24/h7-8,13H,3-6,9-10,17H2,1-2H3,(H,18,20)(H,19,21)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid?
(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid is sourced from PubChem (CID 91137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).