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

C18H28N2O3S — CID 119682487

IUPAC3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
SMILESCCCCN(C(=O)C(C)C(N)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O3S/c1-3-4-11-20(16-10-12-24(22,23)13-16)18(21)14(2)17(19)15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,19H2,1-2H3
InChIKeyVYKSSYAQQLQGPR-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.14
Rot. Bonds7

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

3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide (PubChem CID 119682487) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
PubChem CID119682487
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
SMILESCCCCN(C(=O)C(C)C(N)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O3S/c1-3-4-11-20(16-10-12-24(22,23)13-16)18(21)14(2)17(19)15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,19H2,1-2H3
InChIKeyVYKSSYAQQLQGPR-UHFFFAOYSA-N
XLogP2.14
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645
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
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
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methoxypropanamide
CID 106111983
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 55523937
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide (CID 119682487) is 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide is CCCCN(C(=O)C(C)C(N)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide?
The InChIKey is VYKSSYAQQLQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-4-11-20(16-10-12-24(22,23)13-16)18(21)14(2)17(19)15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,19H2,1-2H3.
What are the key properties of 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide?
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide has a molecular weight of 352.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 119682487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).