2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid

C10H19NO6S2 — CID 43351320

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-7(2)9(10(12)13)11-19(16,17)8-4-5-18(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyCDHBAOSYRBXQBS-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.41
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 43351320) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
PubChem CID43351320
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-7(2)9(10(12)13)11-19(16,17)8-4-5-18(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyCDHBAOSYRBXQBS-UHFFFAOYSA-N
XLogP-0.41
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopentylsulfonylamino)-3-methylpentanoic acid
CID 105360683
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81078936
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
N-(2-methylpropoxy)-1,1-dioxothiolane-3-sulfonamide
CID 82715020
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 114006725

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid (CID 43351320) is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is CDHBAOSYRBXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-3-7(2)9(10(12)13)11-19(16,17)8-4-5-18(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43351320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).