2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

C9H18N2O3S — CID 24698207

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-6(2)8(10)9(12)11-7-3-4-15(13,14)5-7/h6-8H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyLQNZBAOKDYKWDZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.73
Rot. Bonds3

About 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide

2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (PubChem CID 24698207) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
PubChem CID24698207
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-6(2)8(10)9(12)11-7-3-4-15(13,14)5-7/h6-8H,3-5,10H2,1-2H3,(H,11,12)
InChIKeyLQNZBAOKDYKWDZ-UHFFFAOYSA-N
XLogP-0.73
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
CID 170117431
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
CID 77013077
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
(2R)-2-amino-3-methyl-N-(1-methylazetidin-3-yl)butanamide
CID 131043190

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (CID 24698207) is 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is CC(C)C(N)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The InChIKey is LQNZBAOKDYKWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-6(2)8(10)9(12)11-7-3-4-15(13,14)5-7/h6-8H,3-5,10H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide has a molecular weight of 234.32 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is sourced from PubChem (CID 24698207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).