disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate

C13H21NNa2O5S2 — CID 141084417

IUPACdisodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H23NO5S2.2Na/c15-11(4-2-1-3-9(21)7-8-20)14-10(13(18)19)5-6-12(16)17;;/h9-10,20-21H,1-8H2,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t9?,10-;;/m0../s1
InChIKeyLBZWOQNNSYFJRM-NYMKFKOJSA-L
MW381.43 g/mol
LogP-7.06
Rot. Bonds12

About disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate

disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate (PubChem CID 141084417) has the molecular formula C13H21NNa2O5S2 and a molecular weight of 381.43 g/mol. Its IUPAC name is disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
PubChem CID141084417
Molecular FormulaC13H21NNa2O5S2
Molecular Weight381.43 g/mol
Exact Mass381.07
IUPAC Namedisodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H23NO5S2.2Na/c15-11(4-2-1-3-9(21)7-8-20)14-10(13(18)19)5-6-12(16)17;;/h9-10,20-21H,1-8H2,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t9?,10-;;/m0../s1
InChIKeyLBZWOQNNSYFJRM-NYMKFKOJSA-L
XLogP-7.06
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-7.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
CID 87408283
sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
CID 141084424
sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
CID 134328561
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
disodium;(2S)-2-(undec-10-enoylamino)pentanedioate
CID 169423507
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
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 disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate?
The IUPAC name of disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate (CID 141084417) is disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate.
What is the SMILES notation for disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate?
The canonical SMILES for disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate is O=C([O-])CC[C@H](NC(=O)CCCCC(S)CCS)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate?
The InChIKey is LBZWOQNNSYFJRM-NYMKFKOJSA-L. The full InChI is InChI=1S/C13H23NO5S2.2Na/c15-11(4-2-1-3-9(21)7-8-20)14-10(13(18)19)5-6-12(16)17;;/h9-10,20-21H,1-8H2,(H,14,15)(H,16,17)(H,18,19);;/q;2*+1/p-2/t9?,10-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate?
disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate has a molecular weight of 381.43 g/mol, XLogP of -7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate is sourced from PubChem (CID 141084417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).