2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate

C11H21NO3S — CID 122432676

IUPAC2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate
SMILESCSCCC(NC(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C11H21NO3S/c1-8(2)7-15-11(14)12-10(9(3)13)5-6-16-4/h8,10H,5-7H2,1-4H3,(H,12,14)
InChIKeyYPTJQYPYBRPSCI-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.08
Rot. Bonds7

About 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate

2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate (PubChem CID 122432676) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate
PubChem CID122432676
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate
SMILESCSCCC(NC(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C11H21NO3S/c1-8(2)7-15-11(14)12-10(9(3)13)5-6-16-4/h8,10H,5-7H2,1-4H3,(H,12,14)
InChIKeyYPTJQYPYBRPSCI-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 122432672
2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91726700
2-methylpropyl N-[1-[[1-[[1-[[1-[(2,6-dimethyl-3-oxoheptan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 144804423
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
(3S)-3-(2,2-dimethylhydrazinyl)-5-methylsulfanylpentan-2-one
CID 159990263
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
N-(5-methyl-2-oxohexan-3-yl)-2-(2-methylsulfanylethyl)-4-oxopentanamide
CID 158769923
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
2-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate (CID 122432676) is 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate is CSCCC(NC(=O)OCC(C)C)C(C)=O.
What is the InChIKey of 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate?
The InChIKey is YPTJQYPYBRPSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)7-15-11(14)12-10(9(3)13)5-6-16-4/h8,10H,5-7H2,1-4H3,(H,12,14).
What are the key properties of 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate?
2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate has a molecular weight of 247.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate is sourced from PubChem (CID 122432676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).