(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid

C12H15NO4 — CID 129380539

IUPAC(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)[C@H](C)C(=O)O)c(C)c1O
InChIInChI=1S/C12H15NO4/c1-6-4-5-9(7(2)10(6)14)13-11(15)8(3)12(16)17/h4-5,8,14H,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyXACIFWQFHSLYCW-QMMMGPOBSA-N
MW237.25 g/mol
LogP1.67
Rot. Bonds3

About (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid

(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 129380539) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID129380539
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)[C@H](C)C(=O)O)c(C)c1O
InChIInChI=1S/C12H15NO4/c1-6-4-5-9(7(2)10(6)14)13-11(15)8(3)12(16)17/h4-5,8,14H,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyXACIFWQFHSLYCW-QMMMGPOBSA-N
XLogP1.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methylphenyl)butanamide
CID 837215
2-ethyl-N-(3-hydroxy-4-methylphenyl)butanamide
CID 837229
N-(3-hydroxy-4-methylphenyl)pentanamide
CID 1731866
2-ethyl-N-(3-hydroxy-4-methylphenyl)hexanamide
CID 4987568
[(6-Ethyl-3-hydroxy-2-methylphenyl)amino](oxo)acetic acid
CID 146678286
N-(3-hydroxy-4-propylphenyl)acetamide
CID 2775145
3-Acetylamino-2,6-dimethylphenol
CID 152965
5-Hydroxy-4-methylquinolin-2(1H)-one
CID 5374441
2-Hydroxy-4-(3-oxobutanoylamino)benzoic acid
CID 296088
Acetamide, N-(3-hydroxy-4-methylphenyl)-
CID 79194
N-(4-allyl-3-hydroxyphenyl)acetamide
CID 725681
N-(3-Hydroxy-2-(2-propen-1-yl)phenyl)acetamide
CID 825830

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid (CID 129380539) is (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid is Cc1ccc(NC(=O)[C@H](C)C(=O)O)c(C)c1O.
What is the InChIKey of (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is XACIFWQFHSLYCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-4-5-9(7(2)10(6)14)13-11(15)8(3)12(16)17/h4-5,8,14H,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid?
(2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-hydroxy-2,4-dimethylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 129380539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).