2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid

C14H19NO3S — CID 23382692

IUPAC2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-4-14(2,3)13(18)15-10-5-7-11(8-6-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMGUORGMZXRMPKJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.24
Rot. Bonds6

About 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid

2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid (PubChem CID 23382692) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
PubChem CID23382692
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-4-14(2,3)13(18)15-10-5-7-11(8-6-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMGUORGMZXRMPKJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid (CID 23382692) is 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid is CCC(C)(C)C(=O)Nc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid?
The InChIKey is MGUORGMZXRMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-14(2,3)13(18)15-10-5-7-11(8-6-10)19-9-12(16)17/h5-8H,4,9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid?
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid has a molecular weight of 281.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid is sourced from PubChem (CID 23382692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).