sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate

C11H20NNaO3S — CID 141400638

IUPACsodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCC(=O)N[C@@H](CCSC)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3S.Na/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2;/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15);/q;+1/p-1/t9-;/m0./s1
InChIKeyALRNQUIABWUECM-FVGYRXGTSA-M
MW269.34 g/mol
LogP-2.44
Rot. Bonds9

About sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate

sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate (PubChem CID 141400638) has the molecular formula C11H20NNaO3S and a molecular weight of 269.34 g/mol. Its IUPAC name is sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
PubChem CID141400638
Molecular FormulaC11H20NNaO3S
Molecular Weight269.34 g/mol
Exact Mass269.11
IUPAC Namesodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCC(=O)N[C@@H](CCSC)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3S.Na/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2;/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15);/q;+1/p-1/t9-;/m0./s1
InChIKeyALRNQUIABWUECM-FVGYRXGTSA-M
XLogP-2.44
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
CID 87408283
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate (CID 141400638) is sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate is CCCCCC(=O)N[C@@H](CCSC)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is ALRNQUIABWUECM-FVGYRXGTSA-M. The full InChI is InChI=1S/C11H21NO3S.Na/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2;/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15);/q;+1/p-1/t9-;/m0./s1.
What are the key properties of sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 269.34 g/mol, XLogP of -2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 141400638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).