2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid

C14H19NO3S — CID 62536483

IUPAC2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCC(C)(C)SCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)19-9-12(16)15-11-7-5-4-6-10(11)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXBQHXQYXYMWFPP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid

2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid (PubChem CID 62536483) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
PubChem CID62536483
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCC(C)(C)SCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)19-9-12(16)15-11-7-5-4-6-10(11)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXBQHXQYXYMWFPP-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
2-[2-(tert-butylcarbamoylamino)phenyl]acetic acid
CID 62535532
2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
CID 62536315
2-[2-(tert-butylamino)phenyl]acetic acid
CID 22714206
2-[2-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetic acid
CID 79271614
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid (CID 62536483) is 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid is CC(C)(C)SCC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid?
The InChIKey is XBQHXQYXYMWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)19-9-12(16)15-11-7-5-4-6-10(11)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid?
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 62536483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).