(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one

C10H13NO3S — CID 91588676

IUPAC(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one
SMILESCc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1
InChIInChI=1S/C10H13NO3S/c1-5-2-6(9(13)7(11)4-15)10(14)8(12)3-5/h2-3,7,12,14-15H,4,11H2,1H3/t7-/m0/s1
InChIKeyOJDQOBKVSJUAEW-ZETCQYMHSA-N
MW227.28 g/mol
LogP0.85
Rot. Bonds3

About (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one

(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one (PubChem CID 91588676) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one
PubChem CID91588676
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one
SMILESCc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1
InChIInChI=1S/C10H13NO3S/c1-5-2-6(9(13)7(11)4-15)10(14)8(12)3-5/h2-3,7,12,14-15H,4,11H2,1H3/t7-/m0/s1
InChIKeyOJDQOBKVSJUAEW-ZETCQYMHSA-N
XLogP0.85
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.85
H-Bond Donors ≤ 54
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': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one (CID 91588676) is (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one is Cc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1.
What is the InChIKey of (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one?
The InChIKey is OJDQOBKVSJUAEW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-5-2-6(9(13)7(11)4-15)10(14)8(12)3-5/h2-3,7,12,14-15H,4,11H2,1H3/t7-/m0/s1.
What are the key properties of (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one?
(2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one has a molecular weight of 227.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(2,3-dihydroxy-5-methylphenyl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 91588676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).