sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate

C11H20NNaO4S2 — CID 141084420

IUPACsodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
SMILESO=C(CCCCC(S)CCS)N[C@@H](CO)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO4S2.Na/c13-7-9(11(15)16)12-10(14)4-2-1-3-8(18)5-6-17;/h8-9,13,17-18H,1-7H2,(H,12,14)(H,15,16);/q;+1/p-1/t8?,9-;/m0./s1
InChIKeyIIBJMMYSFPMUPD-MTFPJWTKSA-M
MW317.41 g/mol
LogP-3.60
Rot. Bonds10

About sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate

sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate (PubChem CID 141084420) has the molecular formula C11H20NNaO4S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namesodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
PubChem CID141084420
Molecular FormulaC11H20NNaO4S2
Molecular Weight317.41 g/mol
Exact Mass317.07
IUPAC Namesodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
SMILESO=C(CCCCC(S)CCS)N[C@@H](CO)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO4S2.Na/c13-7-9(11(15)16)12-10(14)4-2-1-3-8(18)5-6-17;/h8-9,13,17-18H,1-7H2,(H,12,14)(H,15,16);/q;+1/p-1/t8?,9-;/m0./s1
InChIKeyIIBJMMYSFPMUPD-MTFPJWTKSA-M
XLogP-3.60
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-3.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
sodium;zinc;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]butanedioate;hydride
CID 173074736
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-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride
CID 173075039
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
CID 144960734
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate?
The IUPAC name of sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate (CID 141084420) is sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate.
What is the SMILES notation for sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate?
The canonical SMILES for sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate is O=C(CCCCC(S)CCS)N[C@@H](CO)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate?
The InChIKey is IIBJMMYSFPMUPD-MTFPJWTKSA-M. The full InChI is InChI=1S/C11H21NO4S2.Na/c13-7-9(11(15)16)12-10(14)4-2-1-3-8(18)5-6-17;/h8-9,13,17-18H,1-7H2,(H,12,14)(H,15,16);/q;+1/p-1/t8?,9-;/m0./s1.
What are the key properties of sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate?
sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate has a molecular weight of 317.41 g/mol, XLogP of -3.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 141084420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).