3-(methylamino)-4-oxo-4-phenylbutanoic acid

C11H13NO3 — CID 82322276

IUPAC3-(methylamino)-4-oxo-4-phenylbutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-12-9(7-10(13)14)11(15)8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,14)
InChIKeyCVHQJPVYFQEHGI-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.93
Rot. Bonds5

About 3-(methylamino)-4-oxo-4-phenylbutanoic acid

3-(methylamino)-4-oxo-4-phenylbutanoic acid (PubChem CID 82322276) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-(methylamino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-oxo-4-phenylbutanoic acid
PubChem CID82322276
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-(methylamino)-4-oxo-4-phenylbutanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-12-9(7-10(13)14)11(15)8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,14)
InChIKeyCVHQJPVYFQEHGI-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-(methylamino)-4-oxo-4-phenylbutanoic acid (CID 82322276) is 3-(methylamino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-(methylamino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-(methylamino)-4-oxo-4-phenylbutanoic acid is CNC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-(methylamino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is CVHQJPVYFQEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-12-9(7-10(13)14)11(15)8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,14).
What are the key properties of 3-(methylamino)-4-oxo-4-phenylbutanoic acid?
3-(methylamino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 82322276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).