S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate

C10H13NO3S — CID 123598248

IUPACS-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
SMILESCSC(=O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3S/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3
InChIKeyTVGIONIFVSTJFT-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.86
Rot. Bonds3

About S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate

S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate (PubChem CID 123598248) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate.

Molecular Properties

Compound NameS-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
PubChem CID123598248
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameS-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
SMILESCSC(=O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3S/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3
InChIKeyTVGIONIFVSTJFT-UHFFFAOYSA-N
XLogP0.86
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
CID 123898372
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The IUPAC name of S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate (CID 123598248) is S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate.
What is the SMILES notation for S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The canonical SMILES for S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate is CSC(=O)C(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The InChIKey is TVGIONIFVSTJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3.
What are the key properties of S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate has a molecular weight of 227.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate is sourced from PubChem (CID 123598248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).