2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid

C22H43NO3S — CID 57134143

IUPAC2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)O)C(C)(N)S
InChIInChI=1S/C22H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21(25)26)22(2,23)27/h20,27H,3-18,23H2,1-2H3,(H,25,26)
InChIKeyKCHLOKZTTOZBSB-UHFFFAOYSA-N
MW401.66 g/mol
LogP6.12
Rot. Bonds19

About 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid

2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid (PubChem CID 57134143) has the molecular formula C22H43NO3S and a molecular weight of 401.66 g/mol. Its IUPAC name is 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
PubChem CID57134143
Molecular FormulaC22H43NO3S
Molecular Weight401.66 g/mol
Exact Mass401.30
IUPAC Name2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)O)C(C)(N)S
InChIInChI=1S/C22H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21(25)26)22(2,23)27/h20,27H,3-18,23H2,1-2H3,(H,25,26)
InChIKeyKCHLOKZTTOZBSB-UHFFFAOYSA-N
XLogP6.12
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
2-ethyl-3-oxoicosanoic acid
CID 57213641
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
CID 144829713
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
2,3-dimethylbutan-2-amine;octanoic acid
CID 173175161
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
CID 156637967
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid?
The IUPAC name of 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid (CID 57134143) is 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid.
What is the SMILES notation for 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid?
The canonical SMILES for 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)O)C(C)(N)S.
What is the InChIKey of 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid?
The InChIKey is KCHLOKZTTOZBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21(25)26)22(2,23)27/h20,27H,3-18,23H2,1-2H3,(H,25,26).
What are the key properties of 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid?
2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid has a molecular weight of 401.66 g/mol, XLogP of 6.12, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid is sourced from PubChem (CID 57134143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).