(2R)-2-amino-3-benzoylsulfanylpropanoic acid

C10H11NO3S — CID 3246356

IUPAC(2R)-2-amino-3-benzoylsulfanylpropanoic acid
SMILESN[C@@H](CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1
InChIKeyOWZIPHGMKGSDNS-QMMMGPOBSA-N
MW225.27 g/mol
LogP0.97
Rot. Bonds4

About (2R)-2-amino-3-benzoylsulfanylpropanoic acid

(2R)-2-amino-3-benzoylsulfanylpropanoic acid (PubChem CID 3246356) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (2R)-2-amino-3-benzoylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-benzoylsulfanylpropanoic acid
PubChem CID3246356
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(2R)-2-amino-3-benzoylsulfanylpropanoic acid
SMILESN[C@@H](CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1
InChIKeyOWZIPHGMKGSDNS-QMMMGPOBSA-N
XLogP0.97
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-benzoylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-benzoylsulfanylpropanoic acid (CID 3246356) is (2R)-2-amino-3-benzoylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-benzoylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-benzoylsulfanylpropanoic acid is N[C@@H](CSC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-benzoylsulfanylpropanoic acid?
The InChIKey is OWZIPHGMKGSDNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-8(9(12)13)6-15-10(14)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-benzoylsulfanylpropanoic acid?
(2R)-2-amino-3-benzoylsulfanylpropanoic acid has a molecular weight of 225.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-benzoylsulfanylpropanoic acid is sourced from PubChem (CID 3246356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).