(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

C11H13NO3S — CID 106702862

IUPAC(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-16-8-4-2-7(3-5-8)10(13)6-9(12)11(14)15/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeySFHDHPUMXPCHIE-SECBINFHSA-N
MW239.30 g/mol
LogP1.39
Rot. Bonds5

About (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (PubChem CID 106702862) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
PubChem CID106702862
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-16-8-4-2-7(3-5-8)10(13)6-9(12)11(14)15/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeySFHDHPUMXPCHIE-SECBINFHSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
3-amino-3-methyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 116915756
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 97293336
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (CID 106702862) is (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is CSc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is SFHDHPUMXPCHIE-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-16-8-4-2-7(3-5-8)10(13)6-9(12)11(14)15/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 106702862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).