2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

C13H17NO4 — CID 67299553

IUPAC2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10(14)8-6-4-5-7-9(8)11(15)16/h4-7,10H,14H2,1-3H3,(H,15,16)
InChIKeyGWVKDNNYKKKOHC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.73
Rot. Bonds3

About 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (PubChem CID 67299553) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
PubChem CID67299553
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10(14)8-6-4-5-7-9(8)11(15)16/h4-7,10H,14H2,1-3H3,(H,15,16)
InChIKeyGWVKDNNYKKKOHC-UHFFFAOYSA-N
XLogP1.73
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
CID 174446846
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 68729485
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl 2-amino-2-(4-formyloxynaphthalen-1-yl)acetate
CID 87926681
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
2-(1-tert-butylsulfanylethyl)benzoic acid
CID 175442834
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (CID 67299553) is 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is CC(C)(C)OC(=O)C(N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The InChIKey is GWVKDNNYKKKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10(14)8-6-4-5-7-9(8)11(15)16/h4-7,10H,14H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 67299553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).