(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid

C12H15NO4S — CID 135937270

IUPAC(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](/N=C/c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-5-4-10(12(16)17)13-7-8-2-3-9(14)6-11(8)15/h2-3,6-7,10,14-15H,4-5H2,1H3,(H,16,17)/b13-7+/t10-/m0/s1
InChIKeyCCNHHOHEFCLZMP-JLATVTFTSA-N
MW269.32 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid (PubChem CID 135937270) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
PubChem CID135937270
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](/N=C/c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-5-4-10(12(16)17)13-7-8-2-3-9(14)6-11(8)15/h2-3,6-7,10,14-15H,4-5H2,1H3,(H,16,17)/b13-7+/t10-/m0/s1
InChIKeyCCNHHOHEFCLZMP-JLATVTFTSA-N
XLogP1.72
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714
2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 135659298
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 3713857
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135909152
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
CID 136898758
(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
CID 121378904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid (CID 135937270) is (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](/N=C/c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid?
The InChIKey is CCNHHOHEFCLZMP-JLATVTFTSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-5-4-10(12(16)17)13-7-8-2-3-9(14)6-11(8)15/h2-3,6-7,10,14-15H,4-5H2,1H3,(H,16,17)/b13-7+/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135937270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).