(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid

C12H15NO3S — CID 54312306

IUPAC(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid
SMILESCC(=O)N[C@](CS)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-12(8-17,11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16)/t12-/m0/s1
InChIKeySLSWJLBCOKTTAQ-LBPRGKRZSA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds5

About (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid

(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid (PubChem CID 54312306) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid
PubChem CID54312306
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid
SMILESCC(=O)N[C@](CS)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-12(8-17,11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16)/t12-/m0/s1
InChIKeySLSWJLBCOKTTAQ-LBPRGKRZSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid (CID 54312306) is (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid is CC(=O)N[C@](CS)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid?
The InChIKey is SLSWJLBCOKTTAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-12(8-17,11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid?
(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 54312306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).