(2S)-2-acetamido-3-phenylsulfanylpropanoic acid

C11H13NO3S — CID 36691342

IUPAC(2S)-2-acetamido-3-phenylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyCICOZWHZVMOPJS-SNVBAGLBSA-N
MW239.30 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-acetamido-3-phenylsulfanylpropanoic acid

(2S)-2-acetamido-3-phenylsulfanylpropanoic acid (PubChem CID 36691342) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-phenylsulfanylpropanoic acid
PubChem CID36691342
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2S)-2-acetamido-3-phenylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyCICOZWHZVMOPJS-SNVBAGLBSA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-phenylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-phenylsulfanylpropanoic acid (CID 36691342) is (2S)-2-acetamido-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-phenylsulfanylpropanoic acid is CC(=O)N[C@H](CSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-phenylsulfanylpropanoic acid?
The InChIKey is CICOZWHZVMOPJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-phenylsulfanylpropanoic acid?
(2S)-2-acetamido-3-phenylsulfanylpropanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 36691342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).