tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate

C12H23NO4S — CID 72673259

IUPACtert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CS(C)=O
InChIInChI=1S/C12H23NO4S/c1-8(2)10(9(14)7-18(6)16)13-11(15)17-12(3,4)5/h8,10H,7H2,1-6H3,(H,13,15)
InChIKeyPXBLUIPVDXUHOL-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate

tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate (PubChem CID 72673259) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
PubChem CID72673259
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nametert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CS(C)=O
InChIInChI=1S/C12H23NO4S/c1-8(2)10(9(14)7-18(6)16)13-11(15)17-12(3,4)5/h8,10H,7H2,1-6H3,(H,13,15)
InChIKeyPXBLUIPVDXUHOL-UHFFFAOYSA-N
XLogP1.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
CID 88862972
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfinylmethyl)butanoate
CID 162425774
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132534782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate (CID 72673259) is tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)CS(C)=O.
What is the InChIKey of tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate?
The InChIKey is PXBLUIPVDXUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-8(2)10(9(14)7-18(6)16)13-11(15)17-12(3,4)5/h8,10H,7H2,1-6H3,(H,13,15).
What are the key properties of tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate?
tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate has a molecular weight of 277.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate is sourced from PubChem (CID 72673259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).