4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid

C13H17NO3 — CID 59462566

IUPAC4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
SMILESCNC(=O)[C@@H](c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-8(2)11(12(15)14-3)9-4-6-10(7-5-9)13(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyZAANVQJHDUGGCI-LLVKDONJSA-N
MW235.28 g/mol
LogP1.87
Rot. Bonds4

About 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid

4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid (PubChem CID 59462566) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
PubChem CID59462566
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
SMILESCNC(=O)[C@@H](c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-8(2)11(12(15)14-3)9-4-6-10(7-5-9)13(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyZAANVQJHDUGGCI-LLVKDONJSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,3-dimethyl-2-(4-methylphenyl)butanamide
CID 118371719
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660
4-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]benzoic acid
CID 134080705
(2R,3R)-N,N',2-trimethyl-3-phenylbutanediamide
CID 15177727
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid
CID 134080758
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid (CID 59462566) is 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid is CNC(=O)[C@@H](c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid?
The InChIKey is ZAANVQJHDUGGCI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)11(12(15)14-3)9-4-6-10(7-5-9)13(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid?
4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 59462566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).