2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid

C15H19NO4 — CID 167923178

IUPAC2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-15(2,3)11-7-5-10(6-8-11)13(19)14(20)16(4)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18)
InChIKeyQCDSPAGEBNCGCM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds4

About 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid

2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid (PubChem CID 167923178) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid
PubChem CID167923178
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-15(2,3)11-7-5-10(6-8-11)13(19)14(20)16(4)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18)
InChIKeyQCDSPAGEBNCGCM-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
2-(4-tert-butylphenyl)-2-[carboxymethyl(methyl)amino]acetic acid
CID 84749156
2-[[2-(4-tert-butylphenyl)-2-hydroxyethyl]-methylamino]acetic acid
CID 82216044
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
2-[carboxymethyl(methyl)amino]-2-oxoacetic acid
CID 14985601
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645
CID 175176965
CID 175176965
N-benzyl-N-methyl-2-oxo-2-phenylacetamide
CID 15890511

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid (CID 167923178) is 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid?
The InChIKey is QCDSPAGEBNCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)11-7-5-10(6-8-11)13(19)14(20)16(4)9-12(17)18/h5-8H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid?
2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid is sourced from PubChem (CID 167923178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).