(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid

C13H17NO4S — CID 25141714

IUPAC(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](/N=C/Cc1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-19-7-5-11(13(17)18)14-6-4-9-8-10(15)2-3-12(9)16/h2-3,6,8,11,15-16H,4-5,7H2,1H3,(H,17,18)/b14-6+/t11-/m0/s1
InChIKeyLVVKGNUZONJGGC-REPOHMLUSA-N
MW283.35 g/mol
LogP1.92
Rot. Bonds7

About (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid

(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid (PubChem CID 25141714) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
PubChem CID25141714
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](/N=C/Cc1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-19-7-5-11(13(17)18)14-6-4-9-8-10(15)2-3-12(9)16/h2-3,6,8,11,15-16H,4-5,7H2,1H3,(H,17,18)/b14-6+/t11-/m0/s1
InChIKeyLVVKGNUZONJGGC-REPOHMLUSA-N
XLogP1.92
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135937270
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
CID 25141583
2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 135659298
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
CID 87568464
zinc bis(2-[2-(2,5-dihydroxyphenyl)ethylideneamino]acetate)
CID 68766995
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-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135909152
(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
CID 121378904
2-[(3,4-dichlorophenyl)methylideneamino]-4-methylsulfanylbutanamide
CID 110193000
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid (CID 25141714) is (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](/N=C/Cc1cc(O)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LVVKGNUZONJGGC-REPOHMLUSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19-7-5-11(13(17)18)14-6-4-9-8-10(15)2-3-12(9)16/h2-3,6,8,11,15-16H,4-5,7H2,1H3,(H,17,18)/b14-6+/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 25141714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).