2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H19NO4 — CID 42609009

IUPAC2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCN(c1ccccc1)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)15(4)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,16,17)
InChIKeyXTEYHCPAZPQWJC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds4

About 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 42609009) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID42609009
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCN(c1ccccc1)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)15(4)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,16,17)
InChIKeyXTEYHCPAZPQWJC-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate
CID 102384054
ditert-butyl 2-phenyliodanuidylpropanedioate
CID 102037853
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl 2-(3-methoxy-N-methylanilino)propanoate
CID 66337235
2-(dipropylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445089
tert-butyl 2-(2-methoxy-N-methylanilino)propanoate
CID 64689348
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid
CID 175534083

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 42609009) is 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CN(c1ccccc1)C(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is XTEYHCPAZPQWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(12(16)17)15(4)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,16,17).
What are the key properties of 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 42609009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).