2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid

C13H27NO4S — CID 170108778

IUPAC2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-7-8-10(12(2,3)4)11(15)14-13(5,6)9-19(16,17)18/h10H,7-9H2,1-6H3,(H,14,15)(H,16,17,18)
InChIKeyFIHCOJVXBMPBRL-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.23
Rot. Bonds6

About 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid

2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 170108778) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
PubChem CID170108778
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
SMILESCCCC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-7-8-10(12(2,3)4)11(15)14-13(5,6)9-19(16,17)18/h10H,7-9H2,1-6H3,(H,14,15)(H,16,17,18)
InChIKeyFIHCOJVXBMPBRL-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
(2S)-2-tert-butyl-N-(2-hydroxyethyl)pentanamide
CID 155268171
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-[[2-(2,3-dimethylbutan-2-yl)-6-(dimethylcarbamoyl)-4,4,5,5,8,8,9-heptamethyldecanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 126640971

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid (CID 170108778) is 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid is CCCC(C(=O)NC(C)(C)CS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is FIHCOJVXBMPBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-7-8-10(12(2,3)4)11(15)14-13(5,6)9-19(16,17)18/h10H,7-9H2,1-6H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid?
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 293.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 170108778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).