(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid

C13H15NO4S — CID 164664938

IUPAC(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8-3-5-10(6-4-8)13(18)19-7-11(12(16)17)14-9(2)15/h3-6,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyQHXPWGXGEBJOCG-LLVKDONJSA-N
MW281.33 g/mol
LogP1.46
Rot. Bonds5

About (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid

(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid (PubChem CID 164664938) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
PubChem CID164664938
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8-3-5-10(6-4-8)13(18)19-7-11(12(16)17)14-9(2)15/h3-6,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyQHXPWGXGEBJOCG-LLVKDONJSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Betiatide
CID 185457
Benzoyl-dl-methionine
CID 295480
Benzylmercapturic acid
CID 107816
N-(3-Methylbenzoyl)methionine
CID 3829103
N-Benzoyl-L-cysteine
CID 22970171
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
S-(phenylcarbonyl)-L-cysteine
CID 3246356
(S)-3-Ethylsulfanyl-2-((S)-2-mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 10336578
(S)-3-Ethylsulfanyl-2-(2-mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 13255737
2-[(2S)-2-benzamido-4-methylsulfanylbutanoyl]sulfanylacetic acid
CID 134137928
2-[(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoyl]sulfanylacetic acid
CID 134152169
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylsulfanyl]propanoic acid
CID 168269638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid (CID 164664938) is (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid is CC(=O)N[C@H](CSC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid?
The InChIKey is QHXPWGXGEBJOCG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-3-5-10(6-4-8)13(18)19-7-11(12(16)17)14-9(2)15/h3-6,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid?
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid is sourced from PubChem (CID 164664938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).