zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)

C26H48N2O6S6Zn — CID 87408283

IUPACzinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].CSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H25NO3S3.Zn/c2*1-20-9-7-11(13(16)17)14-12(15)5-3-2-4-10(19)6-8-18;/h2*10-11,18-19H,2-9H2,1H3,(H,14,15)(H,16,17);/q;;+2/p-2/t2*10?,11-;/m00./s1
InChIKeyDXKMJMGNEIEDEU-MJVSTKRKSA-L
MW742.47 g/mol
LogP2.30
Rot. Bonds24

About zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)

zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate) (PubChem CID 87408283) has the molecular formula C26H48N2O6S6Zn and a molecular weight of 742.47 g/mol. Its IUPAC name is zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate).

Molecular Properties

Compound Namezinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
PubChem CID87408283
Molecular FormulaC26H48N2O6S6Zn
Molecular Weight742.47 g/mol
Exact Mass740.11
IUPAC Namezinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].CSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H25NO3S3.Zn/c2*1-20-9-7-11(13(16)17)14-12(15)5-3-2-4-10(19)6-8-18;/h2*10-11,18-19H,2-9H2,1H3,(H,14,15)(H,16,17);/q;;+2/p-2/t2*10?,11-;/m00./s1
InChIKeyDXKMJMGNEIEDEU-MJVSTKRKSA-L
XLogP2.30
TPSA138.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.47
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
CID 141084420
sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride
CID 173074736
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
CID 134328561
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792

Frequently Asked Questions

What is the IUPAC name of zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)?
The IUPAC name of zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate) (CID 87408283) is zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate).
What is the SMILES notation for zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)?
The canonical SMILES for zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate) is CSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].CSCC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)?
The InChIKey is DXKMJMGNEIEDEU-MJVSTKRKSA-L. The full InChI is InChI=1S/2C13H25NO3S3.Zn/c2*1-20-9-7-11(13(16)17)14-12(15)5-3-2-4-10(19)6-8-18;/h2*10-11,18-19H,2-9H2,1H3,(H,14,15)(H,16,17);/q;;+2/p-2/t2*10?,11-;/m00./s1.
What are the key properties of zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)?
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate) has a molecular weight of 742.47 g/mol, XLogP of 2.30, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate) is sourced from PubChem (CID 87408283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).