(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid

C16H26N6O2 — CID 46218953

IUPAC(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C
InChIInChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyWJDGVHNEQPJDKC-ZDUSSCGKSA-N
MW334.42 g/mol
LogP0.74
Rot. Bonds10

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

(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (PubChem CID 46218953) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
PubChem CID46218953
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
SMILESCn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C
InChIInChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyWJDGVHNEQPJDKC-ZDUSSCGKSA-N
XLogP0.74
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[bis[(1-propylimidazol-2-yl)methyl]amino]hexanoic acid
CID 70867288
(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-6-[bis(1H-imidazol-2-ylmethyl)amino]hexanoic acid
CID 102225246
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872
(2S)-2-amino-6-[bis[(5-methyl-1H-imidazol-2-yl)methyl]amino]hexanoic acid
CID 91137328
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
4-amino-5-(1-methylimidazol-2-yl)pentanoic acid
CID 62962598
1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
CID 66810197
1-N,4-dimethyl-1-N-[(1-methylimidazol-2-yl)methyl]pentane-1,3-diamine
CID 115317863
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid (CID 46218953) is (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is Cn1ccnc1CN(CCCC[C@H](N)C(=O)O)Cc1nccn1C.
What is the InChIKey of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
The InChIKey is WJDGVHNEQPJDKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-20-9-6-18-14(20)11-22(12-15-19-7-10-21(15)2)8-4-3-5-13(17)16(23)24/h6-7,9-10,13H,3-5,8,11-12,17H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid?
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid is sourced from PubChem (CID 46218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).