sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate

C11H20NNaO3S2 — CID 141084424

IUPACsodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
SMILESO=C([O-])CCNC(=O)CCCCC(S)CCS.[Na+]
InChIInChI=1S/C11H21NO3S2.Na/c13-10(12-7-5-11(14)15)4-2-1-3-9(17)6-8-16;/h9,16-17H,1-8H2,(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyUSTIHFPBVFYCKV-UHFFFAOYSA-M
MW301.41 g/mol
LogP-2.57
Rot. Bonds10

About sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate

sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate (PubChem CID 141084424) has the molecular formula C11H20NNaO3S2 and a molecular weight of 301.41 g/mol. Its IUPAC name is sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate.

Molecular Properties

Compound Namesodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
PubChem CID141084424
Molecular FormulaC11H20NNaO3S2
Molecular Weight301.41 g/mol
Exact Mass301.08
IUPAC Namesodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate
SMILESO=C([O-])CCNC(=O)CCCCC(S)CCS.[Na+]
InChIInChI=1S/C11H21NO3S2.Na/c13-10(12-7-5-11(14)15)4-2-1-3-9(17)6-8-16;/h9,16-17H,1-8H2,(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyUSTIHFPBVFYCKV-UHFFFAOYSA-M
XLogP-2.57
TPSA69.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-2.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-[2-(2-methoxyethoxy)ethyl]-6,8-bis(sulfanyl)octanamide
CID 102100758
sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
CID 141084420
sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
CID 134328561
N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
CID 162470683
calcium bis(3-(hexadecanoylamino)propanoate)
CID 139890538
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
CID 87408283
6-sulfanyloctanoate
CID 25203317
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935
N-(3,3-diphenylpropyl)-7,8-bis(sulfanyl)octanamide
CID 102039118
sodium;6,8-bis(sulfanyl)octanamide;ethanesulfonic acid;hydride
CID 173094909
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109

Frequently Asked Questions

What is the IUPAC name of sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate?
The IUPAC name of sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate (CID 141084424) is sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate.
What is the SMILES notation for sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate?
The canonical SMILES for sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate is O=C([O-])CCNC(=O)CCCCC(S)CCS.[Na+].
What is the InChIKey of sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate?
The InChIKey is USTIHFPBVFYCKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO3S2.Na/c13-10(12-7-5-11(14)15)4-2-1-3-9(17)6-8-16;/h9,16-17H,1-8H2,(H,12,13)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate?
sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate has a molecular weight of 301.41 g/mol, XLogP of -2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[6,8-bis(sulfanyl)octanoylamino]propanoate is sourced from PubChem (CID 141084424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).