N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide

C13H24N2O2S — CID 59159381

IUPACN-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide
SMILESCC(C)C(NC1CCSC1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-8(2)10(11(16)15-13(3,4)5)14-9-6-7-18-12(9)17/h8-10,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyKBMQBVIRAHJBJZ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.55
Rot. Bonds4

About N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide

N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide (PubChem CID 59159381) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide
PubChem CID59159381
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide
SMILESCC(C)C(NC1CCSC1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-8(2)10(11(16)15-13(3,4)5)14-9-6-7-18-12(9)17/h8-10,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyKBMQBVIRAHJBJZ-UHFFFAOYSA-N
XLogP1.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 7021818
CID 7021818
CID 40610542
CID 40610542
CID 2938038
CID 2938038
CID 2904782
CID 2904782
CID 46882379
CID 46882379
CID 90675113
CID 90675113
CID 516555
CID 516555
CID 516559
CID 516559
CID 516561
CID 516561
CID 53383078
CID 53383078
CID 9877970
CID 9877970
CID 7021817
CID 7021817

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide?
The IUPAC name of N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide (CID 59159381) is N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide?
The canonical SMILES for N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide is CC(C)C(NC1CCSC1=O)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide?
The InChIKey is KBMQBVIRAHJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-8(2)10(11(16)15-13(3,4)5)14-9-6-7-18-12(9)17/h8-10,14H,6-7H2,1-5H3,(H,15,16).
What are the key properties of N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide?
N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide has a molecular weight of 272.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-[(2-oxothiolan-3-yl)amino]butanamide is sourced from PubChem (CID 59159381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).