2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid

C14H17NO5 — CID 21082629

IUPAC2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1C=O
InChIInChI=1S/C14H17NO5/c1-14(2,3)13(19)15-10-5-4-6-11(9(10)7-16)20-8-12(17)18/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBSCIIYMZFSISM-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.95
Rot. Bonds5

About 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid

2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid (PubChem CID 21082629) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid
PubChem CID21082629
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1C=O
InChIInChI=1S/C14H17NO5/c1-14(2,3)13(19)15-10-5-4-6-11(9(10)7-16)20-8-12(17)18/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBSCIIYMZFSISM-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-formyl-3-(methoxymethoxy)phenyl]-2,2-dimethylpropanamide
CID 21082663
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]phenoxy]acetic acid
CID 65266651
N-(2-ethenyl-3-methoxyphenyl)-2,2-dimethylpropanamide
CID 20571856
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228
N-(2-ethyl-3-formyl-4-pyridinyl)-2,2-dimethylpropanamide
CID 118192895
[3-[2-(2-tert-butylanilino)-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428746
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434
(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
CID 88691780
2-[2-(tert-butylsulfamoylamino)phenoxy]acetic acid
CID 114806162
N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
N-(2-formyl-3-pyridinyl)-2,2-dimethylpropanamide
CID 121217282

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid (CID 21082629) is 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid is CC(C)(C)C(=O)Nc1cccc(OCC(=O)O)c1C=O.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid?
The InChIKey is XBSCIIYMZFSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)13(19)15-10-5-4-6-11(9(10)7-16)20-8-12(17)18/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid?
2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid is sourced from PubChem (CID 21082629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).