sodium 2-acetamido-3-ethylsulfanylpropanoic acid

C7H13NNaO3S+ — CID 170452671

IUPACsodium 2-acetamido-3-ethylsulfanylpropanoic acid
SMILESCCSCC(NC(C)=O)C(=O)O.[Na+]
InChIInChI=1S/C7H13NO3S.Na/c1-3-12-4-6(7(10)11)8-5(2)9;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;+1
InChIKeyULKGFTRCBYFPKG-UHFFFAOYSA-N
MW214.24 g/mol
LogP-2.67
Rot. Bonds5

About sodium 2-acetamido-3-ethylsulfanylpropanoic acid

sodium 2-acetamido-3-ethylsulfanylpropanoic acid (PubChem CID 170452671) has the molecular formula C7H13NNaO3S+ and a molecular weight of 214.24 g/mol. Its IUPAC name is sodium 2-acetamido-3-ethylsulfanylpropanoic acid.

Molecular Properties

Compound Namesodium 2-acetamido-3-ethylsulfanylpropanoic acid
PubChem CID170452671
Molecular FormulaC7H13NNaO3S+
Molecular Weight214.24 g/mol
Exact Mass214.05
IUPAC Namesodium 2-acetamido-3-ethylsulfanylpropanoic acid
SMILESCCSCC(NC(C)=O)C(=O)O.[Na+]
InChIInChI=1S/C7H13NO3S.Na/c1-3-12-4-6(7(10)11)8-5(2)9;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;+1
InChIKeyULKGFTRCBYFPKG-UHFFFAOYSA-N
XLogP-2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480

Frequently Asked Questions

What is the IUPAC name of sodium 2-acetamido-3-ethylsulfanylpropanoic acid?
The IUPAC name of sodium 2-acetamido-3-ethylsulfanylpropanoic acid (CID 170452671) is sodium 2-acetamido-3-ethylsulfanylpropanoic acid.
What is the SMILES notation for sodium 2-acetamido-3-ethylsulfanylpropanoic acid?
The canonical SMILES for sodium 2-acetamido-3-ethylsulfanylpropanoic acid is CCSCC(NC(C)=O)C(=O)O.[Na+].
What is the InChIKey of sodium 2-acetamido-3-ethylsulfanylpropanoic acid?
The InChIKey is ULKGFTRCBYFPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.Na/c1-3-12-4-6(7(10)11)8-5(2)9;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;+1.
What are the key properties of sodium 2-acetamido-3-ethylsulfanylpropanoic acid?
sodium 2-acetamido-3-ethylsulfanylpropanoic acid has a molecular weight of 214.24 g/mol, XLogP of -2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetamido-3-ethylsulfanylpropanoic acid is sourced from PubChem (CID 170452671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).