2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid

C14H19NO5S — CID 79262249

IUPAC2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,3)15(9-12(16)17)13(18)10-5-7-11(8-6-10)21(4,19)20/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyPBNCDICMASLJCO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.42
Rot. Bonds4

About 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid

2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid (PubChem CID 79262249) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
PubChem CID79262249
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,3)15(9-12(16)17)13(18)10-5-7-11(8-6-10)21(4,19)20/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyPBNCDICMASLJCO-UHFFFAOYSA-N
XLogP1.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid
CID 79266009
2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 107434144
2-[cyclopropylmethyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 43655089
2-[tert-butyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 79266405
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
N-(3,3-dimethylbutan-2-yl)-N-methyl-4-methylsulfonylbenzamide
CID 42951899
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid (CID 79262249) is 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is PBNCDICMASLJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,3)15(9-12(16)17)13(18)10-5-7-11(8-6-10)21(4,19)20/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid?
2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 79262249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).