(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate

C11H14N2O3S — CID 6453578

IUPAC(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)CS)cc1
InChIInChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)16-11(15)10(12)6-17/h2-5,10,17H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyVKVHWTMZJQWYBR-JTQLQIEISA-N
MW254.31 g/mol
LogP0.81
Rot. Bonds4

About (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate

(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 6453578) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate
PubChem CID6453578
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)CS)cc1
InChIInChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)16-11(15)10(12)6-17/h2-5,10,17H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyVKVHWTMZJQWYBR-JTQLQIEISA-N
XLogP0.81
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate (CID 6453578) is (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate is CC(=O)Nc1ccc(OC(=O)[C@@H](N)CS)cc1.
What is the InChIKey of (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is VKVHWTMZJQWYBR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)16-11(15)10(12)6-17/h2-5,10,17H,6,12H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate?
(4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 254.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 6453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).