1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid

C12H25NO4S2 — CID 135259393

IUPAC1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid
SMILESCC(C)CCNC(=O)C(CCSC(C)C)S(=O)(=O)O
InChIInChI=1S/C12H25NO4S2/c1-9(2)5-7-13-12(14)11(19(15,16)17)6-8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyBCIJHTCAHUUBPF-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.94
Rot. Bonds9

About 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid

1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid (PubChem CID 135259393) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid
PubChem CID135259393
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid
SMILESCC(C)CCNC(=O)C(CCSC(C)C)S(=O)(=O)O
InChIInChI=1S/C12H25NO4S2/c1-9(2)5-7-13-12(14)11(19(15,16)17)6-8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,13,14)(H,15,16,17)
InChIKeyBCIJHTCAHUUBPF-UHFFFAOYSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(cyanomethyl)-3-(2-methylpropylsulfonyl)-2-(2-methylpropylsulfonylmethyl)propanamide
CID 9947341
3-(3-Methylbutanoylamino)propane-1-sulfonic acid
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3-(3-Methylbutanoylamino)propane-1-sulfonate
CID 17907960
3-(2-Methylbutanoylamino)propane-1-sulfonic acid
CID 17907970
4-(2-Methylbutanoylamino)butane-1-sulfonate
CID 20764929
4-(2-Methylbutanoylamino)butane-1-sulfonic acid
CID 20764930
Calcium 3-(3-methylbutanoylamino)propane-1-sulfonate
CID 21180951
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CID 43033534
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)pivalamide
CID 47157030

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid?
The IUPAC name of 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid (CID 135259393) is 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid.
What is the SMILES notation for 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid?
The canonical SMILES for 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid is CC(C)CCNC(=O)C(CCSC(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid?
The InChIKey is BCIJHTCAHUUBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-9(2)5-7-13-12(14)11(19(15,16)17)6-8-18-10(3)4/h9-11H,5-8H2,1-4H3,(H,13,14)(H,15,16,17).
What are the key properties of 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid?
1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid has a molecular weight of 311.47 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylamino)-1-oxo-4-propan-2-ylsulfanylbutane-2-sulfonic acid is sourced from PubChem (CID 135259393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).