tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C10H19NO5S — CID 10355503

IUPACtert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCS(C)(=O)=O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-8(7-12)5-6-17(4,14)15/h7-8H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyVDAGPVGHOSACDQ-QMMMGPOBSA-N
MW265.33 g/mol
LogP0.51
Rot. Bonds5

About tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 10355503) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID10355503
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Nametert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCS(C)(=O)=O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-8(7-12)5-6-17(4,14)15/h7-8H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1
InChIKeyVDAGPVGHOSACDQ-QMMMGPOBSA-N
XLogP0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 10355503) is tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)CCS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VDAGPVGHOSACDQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-8(7-12)5-6-17(4,14)15/h7-8H,5-6H2,1-4H3,(H,11,13)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 265.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10355503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).