sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride

C12H20NNaO5S2Zn — CID 173074736

IUPACsodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride
SMILESO=C([O-])C[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[H-].[Na+].[Zn+2]
InChIInChI=1S/C12H21NO5S2.Na.Zn.H/c14-10(4-2-1-3-8(20)5-6-19)13-9(12(17)18)7-11(15)16;;;/h8-9,19-20H,1-7H2,(H,13,14)(H,15,16)(H,17,18);;;/q;+1;+2;-1/p-2/t8?,9-;;;/m0.../s1
InChIKeyFSPBVKHJNVXGBR-VBWSOLROSA-L
MW410.81 g/mol
LogP-4.35
Rot. Bonds11

About sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride

sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride (PubChem CID 173074736) has the molecular formula C12H20NNaO5S2Zn and a molecular weight of 410.81 g/mol. Its IUPAC name is sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride.

Molecular Properties

Compound Namesodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride
PubChem CID173074736
Molecular FormulaC12H20NNaO5S2Zn
Molecular Weight410.81 g/mol
Exact Mass409.00
IUPAC Namesodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride
SMILESO=C([O-])C[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[H-].[Na+].[Zn+2]
InChIInChI=1S/C12H21NO5S2.Na.Zn.H/c14-10(4-2-1-3-8(20)5-6-19)13-9(12(17)18)7-11(15)16;;;/h8-9,19-20H,1-7H2,(H,13,14)(H,15,16)(H,17,18);;;/q;+1;+2;-1/p-2/t8?,9-;;;/m0.../s1
InChIKeyFSPBVKHJNVXGBR-VBWSOLROSA-L
XLogP-4.35
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 5-4.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
CID 87408283
sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
CID 141084424
sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride
CID 173075039
sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
CID 134328561
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
CID 144960734

Frequently Asked Questions

What is the IUPAC name of sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride?
The IUPAC name of sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride (CID 173074736) is sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride.
What is the SMILES notation for sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride?
The canonical SMILES for sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride is O=C([O-])C[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[H-].[Na+].[Zn+2].
What is the InChIKey of sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride?
The InChIKey is FSPBVKHJNVXGBR-VBWSOLROSA-L. The full InChI is InChI=1S/C12H21NO5S2.Na.Zn.H/c14-10(4-2-1-3-8(20)5-6-19)13-9(12(17)18)7-11(15)16;;;/h8-9,19-20H,1-7H2,(H,13,14)(H,15,16)(H,17,18);;;/q;+1;+2;-1/p-2/t8?,9-;;;/m0.../s1.
What are the key properties of sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride?
sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride has a molecular weight of 410.81 g/mol, XLogP of -4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride is sourced from PubChem (CID 173074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).