zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)

C36H70N4O6Zn — CID 157255279

IUPACzinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H36N2O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19;/h2*16H,2-15,19H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2/t2*16-;/m00./s1
InChIKeyAWUXEYONCCWJDJ-WUBQCMAVSA-L
MW720.37 g/mol
LogP4.54
Rot. Bonds32

About zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)

zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate) (PubChem CID 157255279) has the molecular formula C36H70N4O6Zn and a molecular weight of 720.37 g/mol. Its IUPAC name is zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate).

Molecular Properties

Compound Namezinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
PubChem CID157255279
Molecular FormulaC36H70N4O6Zn
Molecular Weight720.37 g/mol
Exact Mass718.46
IUPAC Namezinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H36N2O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19;/h2*16H,2-15,19H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2/t2*16-;/m00./s1
InChIKeyAWUXEYONCCWJDJ-WUBQCMAVSA-L
XLogP4.54
TPSA190.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.37
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
CID 118533382
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)?
The IUPAC name of zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate) (CID 157255279) is zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate).
What is the SMILES notation for zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)?
The canonical SMILES for zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate) is CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)?
The InChIKey is AWUXEYONCCWJDJ-WUBQCMAVSA-L. The full InChI is InChI=1S/2C18H36N2O3.Zn/c2*1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19;/h2*16H,2-15,19H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2/t2*16-;/m00./s1.
What are the key properties of zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)?
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate) has a molecular weight of 720.37 g/mol, XLogP of 4.54, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate) is sourced from PubChem (CID 157255279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).