2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide

C13H26N2O3S — CID 54914910

IUPAC2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-5-10(2)15-13(16)11(3)14-8-12-6-7-19(17,18)9-12/h10-12,14H,4-9H2,1-3H3,(H,15,16)
InChIKeySXOUBONGWOTOFS-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.70
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide

2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide (PubChem CID 54914910) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
PubChem CID54914910
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-5-10(2)15-13(16)11(3)14-8-12-6-7-19(17,18)9-12/h10-12,14H,4-9H2,1-3H3,(H,15,16)
InChIKeySXOUBONGWOTOFS-UHFFFAOYSA-N
XLogP0.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914819
N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914501
2-[(4-hydroxycyclohexyl)methylamino]-N-pentan-2-ylpropanamide
CID 106132906
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 60975768
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
2-(1-cyclopropylethylamino)-N-pentan-2-ylpropanamide
CID 43420322
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide (CID 54914910) is 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide is CCCC(C)NC(=O)C(C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide?
The InChIKey is SXOUBONGWOTOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-5-10(2)15-13(16)11(3)14-8-12-6-7-19(17,18)9-12/h10-12,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide?
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide has a molecular weight of 290.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide is sourced from PubChem (CID 54914910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).