4-(1-amino-2-oxopropyl)-2-methylbenzoic acid

C11H13NO3 — CID 69415737

IUPAC4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
SMILESCC(=O)C(N)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C11H13NO3/c1-6-5-8(10(12)7(2)13)3-4-9(6)11(14)15/h3-5,10H,12H2,1-2H3,(H,14,15)
InChIKeyFWHLGLORUBUHNL-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.28
Rot. Bonds3

About 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid

4-(1-amino-2-oxopropyl)-2-methylbenzoic acid (PubChem CID 69415737) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
PubChem CID69415737
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
SMILESCC(=O)C(N)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C11H13NO3/c1-6-5-8(10(12)7(2)13)3-4-9(6)11(14)15/h3-5,10H,12H2,1-2H3,(H,14,15)
InChIKeyFWHLGLORUBUHNL-UHFFFAOYSA-N
XLogP1.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
1-amino-1-(4-hydroxy-3-methylphenyl)propan-2-one
CID 55295295
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
CID 103869544
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
(2R)-2-amino-2-(4-hydroxy-3-methylphenyl)acetic acid
CID 130654274

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid?
The IUPAC name of 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid (CID 69415737) is 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid is CC(=O)C(N)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid?
The InChIKey is FWHLGLORUBUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-6-5-8(10(12)7(2)13)3-4-9(6)11(14)15/h3-5,10H,12H2,1-2H3,(H,14,15).
What are the key properties of 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid?
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-oxopropyl)-2-methylbenzoic acid is sourced from PubChem (CID 69415737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).