N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide

C12H24N2O3S — CID 81040006

IUPACN-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-4-9(2)14-12(15)10(3)13-8-11-6-5-7-18(11,16)17/h9-11,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyXNZOSWSERYNRFI-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.46
Rot. Bonds6

About N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide

N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide (PubChem CID 81040006) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
PubChem CID81040006
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-4-9(2)14-12(15)10(3)13-8-11-6-5-7-18(11,16)17/h9-11,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyXNZOSWSERYNRFI-UHFFFAOYSA-N
XLogP0.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
N-butan-2-yl-2-[(3-methylcyclohexyl)methylamino]propanamide
CID 113226839
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
2-[(1,1-dioxothiolan-2-yl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 81039089
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 81039564
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
CID 97080784
N-butan-2-yl-2-[[(1S)-1-cyclopentylethyl]amino]propanamide
CID 81396140
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
N-butan-2-yl-2-(2-methylpropylamino)propanamide
CID 43113054

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide (CID 81040006) is N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide is CCC(C)NC(=O)C(C)NCC1CCCS1(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide?
The InChIKey is XNZOSWSERYNRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-9(2)14-12(15)10(3)13-8-11-6-5-7-18(11,16)17/h9-11,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide?
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide has a molecular weight of 276.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide is sourced from PubChem (CID 81040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).