2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid

C13H17NO4S — CID 116687408

IUPAC2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-11(15)7-19-8-4-5-9(12(16)17)10(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyLSWJZSVMZBPVPH-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.40
Rot. Bonds4

About 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid

2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 116687408) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID116687408
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-11(15)7-19-8-4-5-9(12(16)17)10(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyLSWJZSVMZBPVPH-UHFFFAOYSA-N
XLogP2.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 116687774
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
CID 116686984
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
CID 114214994
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid (CID 116687408) is 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid is CC(C)(C)OC(=O)CSc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is LSWJZSVMZBPVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)18-11(15)7-19-8-4-5-9(12(16)17)10(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 116687408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).