(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

C18H19NO4 — CID 40873100

IUPAC(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCc1ccc(NC(=O)C[C@@](C)(C(=O)O)c2ccccc2)c(O)c1
InChIInChI=1S/C18H19NO4/c1-12-8-9-14(15(20)10-12)19-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3,(H,19,21)(H,22,23)/t18-/m1/s1
InChIKeyRNOWWLWEZYGJMZ-GOSISDBHSA-N
MW313.35 g/mol
LogP3.07
Rot. Bonds5

About (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 40873100) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID40873100
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCc1ccc(NC(=O)C[C@@](C)(C(=O)O)c2ccccc2)c(O)c1
InChIInChI=1S/C18H19NO4/c1-12-8-9-14(15(20)10-12)19-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3,(H,19,21)(H,22,23)/t18-/m1/s1
InChIKeyRNOWWLWEZYGJMZ-GOSISDBHSA-N
XLogP3.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17421509
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 9495603
N-(2-hydroxy-4-methylphenyl)-2-phenylsulfanylacetamide
CID 6460145
(2-hydroxy-4-methylphenyl)carbamic acid
CID 150954489
2-chloro-N-(2-hydroxy-4-methylphenyl)acetamide
CID 23513422
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 56816667
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 167803661

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 40873100) is (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is Cc1ccc(NC(=O)C[C@@](C)(C(=O)O)c2ccccc2)c(O)c1.
What is the InChIKey of (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is RNOWWLWEZYGJMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-8-9-14(15(20)10-12)19-16(21)11-18(2,17(22)23)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3,(H,19,21)(H,22,23)/t18-/m1/s1.
What are the key properties of (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 40873100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).