(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid

C12H16N2O4S — CID 137100248

IUPAC(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(CO)c(/C=N/[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H16N2O4S/c1-7-11(16)9(8(6-15)4-13-7)5-14-10(2-3-19)12(17)18/h4-5,10,15-16,19H,2-3,6H2,1H3,(H,17,18)/b14-5+/t10-/m0/s1
InChIKeyUZIRBKIJWWXDAA-ZFGNZVLRSA-N
MW284.34 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid

(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid (PubChem CID 137100248) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid
PubChem CID137100248
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(CO)c(/C=N/[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H16N2O4S/c1-7-11(16)9(8(6-15)4-13-7)5-14-10(2-3-19)12(17)18/h4-5,10,15-16,19H,2-3,6H2,1H3,(H,17,18)/b14-5+/t10-/m0/s1
InChIKeyUZIRBKIJWWXDAA-ZFGNZVLRSA-N
XLogP0.78
TPSA103.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
CID 136825834
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-(4-phenylphenyl)ethyl]iminomethyl]pyridin-3-ol
CID 135828878
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828898
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-naphthalen-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828935
5-(hydroxymethyl)-2-methyl-4-[[(1S)-1-naphthalen-2-ylethyl]iminomethyl]pyridin-3-ol
CID 135828831
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
CID 135437238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid (CID 137100248) is (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid is Cc1ncc(CO)c(/C=N/[C@@H](CCS)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid?
The InChIKey is UZIRBKIJWWXDAA-ZFGNZVLRSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7-11(16)9(8(6-15)4-13-7)5-14-10(2-3-19)12(17)18/h4-5,10,15-16,19H,2-3,6H2,1H3,(H,17,18)/b14-5+/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid?
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 137100248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).