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

C13H26N2O3S — CID 54869645

IUPAC2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCCCCN(C(=O)C(N)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-5-7-15(13(16)12(14)10(2)3)11-6-8-19(17,18)9-11/h10-12H,4-9,14H2,1-3H3
InChIKeyAUAJCCSYISPTJW-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.79
Rot. Bonds6

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

2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (PubChem CID 54869645) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
PubChem CID54869645
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
SMILESCCCCN(C(=O)C(N)C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-5-7-15(13(16)12(14)10(2)3)11-6-8-19(17,18)9-11/h10-12H,4-9,14H2,1-3H3
InChIKeyAUAJCCSYISPTJW-UHFFFAOYSA-N
XLogP0.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-butyl-N-cyclopropyl-3-methylbutanamide
CID 60944592
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methoxypropanamide
CID 106111983
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
(2R)-2-amino-N-cyclopropyl-3-methyl-N-propylbutanamide
CID 79011597
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide (CID 54869645) is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is CCCCN(C(=O)C(N)C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
The InChIKey is AUAJCCSYISPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-5-7-15(13(16)12(14)10(2)3)11-6-8-19(17,18)9-11/h10-12H,4-9,14H2,1-3H3.
What are the key properties of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide?
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide has a molecular weight of 290.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide is sourced from PubChem (CID 54869645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).