(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid

C14H27NO3S — CID 54530685

IUPAC(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
SMILESCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyYWHRCBAUKAHJNJ-LBPRGKRZSA-N
MW289.44 g/mol
LogP3.06
Rot. Bonds12

About (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid (PubChem CID 54530685) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
PubChem CID54530685
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
SMILESCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyYWHRCBAUKAHJNJ-LBPRGKRZSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid (CID 54530685) is (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid is CCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid?
The InChIKey is YWHRCBAUKAHJNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid has a molecular weight of 289.44 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid is sourced from PubChem (CID 54530685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).