(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid

C13H17NO4S — CID 107775459

IUPAC(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)7-19(18)8-12(13(16)17)14-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t12-,19?/m0/s1
InChIKeyVCHOLQKPHAYXNN-HSLMYDHPSA-N
MW283.35 g/mol
LogP0.83
Rot. Bonds6

About (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid

(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid (PubChem CID 107775459) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
PubChem CID107775459
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)7-19(18)8-12(13(16)17)14-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t12-,19?/m0/s1
InChIKeyVCHOLQKPHAYXNN-HSLMYDHPSA-N
XLogP0.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid (CID 107775459) is (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid is CC(=O)N[C@@H](CS(=O)Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid?
The InChIKey is VCHOLQKPHAYXNN-HSLMYDHPSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-5-11(6-4-9)7-19(18)8-12(13(16)17)14-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t12-,19?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid?
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107775459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).