2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide

C11H22N2O3S — CID 114290613

IUPAC2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-11(2,8-12)10(14)13-6-9-4-5-17(15,16)7-9/h9H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyKWXBCLWQIWXVAB-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.09
Rot. Bonds5

About 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide

2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide (PubChem CID 114290613) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
PubChem CID114290613
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-11(2,8-12)10(14)13-6-9-4-5-17(15,16)7-9/h9H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyKWXBCLWQIWXVAB-UHFFFAOYSA-N
XLogP-0.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 62132151
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
CID 80554939
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
2-(aminomethyl)-N-ethyl-2-methylbutanamide
CID 114290216
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
N-(1-amino-2-methylpropan-2-yl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 63193390
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide (CID 114290613) is 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide is CCC(C)(CN)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide?
The InChIKey is KWXBCLWQIWXVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-11(2,8-12)10(14)13-6-9-4-5-17(15,16)7-9/h9H,3-8,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide?
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide has a molecular weight of 262.37 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide is sourced from PubChem (CID 114290613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).