4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C13H15NO5 — CID 54868024

IUPAC4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(15)14-8-11(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUMEUNAQLLURFHV-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.62
Rot. Bonds6

About 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 54868024) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID54868024
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(15)14-8-11(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUMEUNAQLLURFHV-UHFFFAOYSA-N
XLogP0.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64571042
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 62666942
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
N-(3,3-dimethyl-2-oxobutyl)-3-hydroxy-3-phenylbutanamide
CID 110026341
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 54868024) is 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CC(CC(=O)NCC(=O)O)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is UMEUNAQLLURFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(12(18)19,9-5-3-2-4-6-9)7-10(15)14-8-11(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 54868024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).