tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

C12H21F3N2O5S — CID 130236589

IUPACtert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c1-11(2,3)17(10(19)20)8(5-6-23(4,21)22)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t8-/m1/s1
InChIKeyRCOGLNWGEFLTNB-MRVPVSSYSA-N
MW362.37 g/mol
LogP1.25
Rot. Bonds6

About tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (PubChem CID 130236589) has the molecular formula C12H21F3N2O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
PubChem CID130236589
Molecular FormulaC12H21F3N2O5S
Molecular Weight362.37 g/mol
Exact Mass362.11
IUPAC Nametert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c1-11(2,3)17(10(19)20)8(5-6-23(4,21)22)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t8-/m1/s1
InChIKeyRCOGLNWGEFLTNB-MRVPVSSYSA-N
XLogP1.25
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118095390
Tert-butyl-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236598
tert-butyl N-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236600
tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294567
(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519539
2-Amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519541
2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 54874270
2-amino-N-ethyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 55009324
2-amino-N-methyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60891002
2-amino-4-methylsulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60944737
2-amino-N-butyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60946029
2-amino-4-methylsulfonyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 60946357

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (CID 130236589) is tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CCS(C)(=O)=O)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The InChIKey is RCOGLNWGEFLTNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21F3N2O5S/c1-11(2,3)17(10(19)20)8(5-6-23(4,21)22)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,19,20)/t8-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid has a molecular weight of 362.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 130236589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).