2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid

C15H21NO3S — CID 134095661

IUPAC2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-9(2)20-11-8-6-7-10(12(11)13(17)18)16-14(19)15(3,4)5/h6-9H,1-5H3,(H,16,19)(H,17,18)
InChIKeyCMDYAKXMDKSOGG-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.87
Rot. Bonds4

About 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid

2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid (PubChem CID 134095661) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
PubChem CID134095661
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-9(2)20-11-8-6-7-10(12(11)13(17)18)16-14(19)15(3,4)5/h6-9H,1-5H3,(H,16,19)(H,17,18)
InChIKeyCMDYAKXMDKSOGG-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-triphenylacetamide
CID 102447743
2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
CID 102356680
N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide
CID 102447741
N-[2-(1-bromoethyl)phenyl]-2,2-dimethylpropanamide
CID 114315470
2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide
CID 10828026
N-(5-hydroxynaphthalen-1-yl)-2,2-dimethylpropanamide
CID 64590909
2,2-dimethyl-N-(2-propan-2-yl-3-pyridinyl)propanamide
CID 178129632
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
2-(methylamino)-N-(2-propan-2-ylsulfanylphenyl)acetamide;hydrochloride
CID 119797995
4-(2,2-dimethylpropanoylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880578
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid (CID 134095661) is 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid is CC(C)Sc1cccc(NC(=O)C(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid?
The InChIKey is CMDYAKXMDKSOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-9(2)20-11-8-6-7-10(12(11)13(17)18)16-14(19)15(3,4)5/h6-9H,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid?
2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 134095661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).