2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid

C13H17NO4 — CID 94690399

IUPAC2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
SMILESCC(C)c1cccc(OCCNC(=O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)10-4-3-5-11(8-10)18-7-6-14-12(15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCVQVPSYIUNCHH-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.39
Rot. Bonds5

About 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid

2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid (PubChem CID 94690399) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
PubChem CID94690399
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
SMILESCC(C)c1cccc(OCCNC(=O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(2)10-4-3-5-11(8-10)18-7-6-14-12(15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCVQVPSYIUNCHH-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972410
1-(2,6-dimethylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972433
3-chloro-N-[2-(3-propan-2-ylphenoxy)ethyl]benzamide
CID 113100237
1-(3-acetylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972467
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972385
N-[2-(3-propan-2-ylphenoxy)ethyl]oxane-4-carboxamide
CID 113100261
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
CID 92931897
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 55088741
1-[4-(diethylamino)phenyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972476
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113100241
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972393

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid?
The IUPAC name of 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid (CID 94690399) is 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid.
What is the SMILES notation for 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid?
The canonical SMILES for 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid is CC(C)c1cccc(OCCNC(=O)C(=O)O)c1.
What is the InChIKey of 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid?
The InChIKey is OCVQVPSYIUNCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)10-4-3-5-11(8-10)18-7-6-14-12(15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid?
2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid is sourced from PubChem (CID 94690399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).