4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid

C9H17NO7S2 — CID 66003745

IUPAC4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)C1CCS(=O)(=O)C1)CC(=O)O
InChIInChI=1S/C9H17NO7S2/c1-9(13,4-8(11)12)6-10-19(16,17)7-2-3-18(14,15)5-7/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeyXWDXRWZKCPCMIC-UHFFFAOYSA-N
MW315.37 g/mol
LogP-1.68
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid

4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003745) has the molecular formula C9H17NO7S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003745
Molecular FormulaC9H17NO7S2
Molecular Weight315.37 g/mol
Exact Mass315.04
IUPAC Name4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)C1CCS(=O)(=O)C1)CC(=O)O
InChIInChI=1S/C9H17NO7S2/c1-9(13,4-8(11)12)6-10-19(16,17)7-2-3-18(14,15)5-7/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeyXWDXRWZKCPCMIC-UHFFFAOYSA-N
XLogP-1.68
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173824
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,1-dioxothiolane-3-sulfonamide
CID 106144171
N-(2-hydroxy-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 65113264
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
1-[[(1,1-dioxothiolan-3-yl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312092
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
N-[2-(methylamino)ethyl]-1,1-dioxothiolane-3-sulfonamide
CID 62659118
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 114006725
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757
N-[(1-hydroxycyclopentyl)methyl]-1,1-dioxothiolane-3-sulfonamide
CID 65113372

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid (CID 66003745) is 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNS(=O)(=O)C1CCS(=O)(=O)C1)CC(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is XWDXRWZKCPCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO7S2/c1-9(13,4-8(11)12)6-10-19(16,17)7-2-3-18(14,15)5-7/h7,10,13H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of -1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).