(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

C9H15F3N2O3S — CID 114189264

IUPAC(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NCC(F)(F)F)[C@@H](N)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-8(2,6(13)7(16)17)18-3-5(15)14-4-9(10,11)12/h6H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyNIBPXDYCTUWCDQ-LURJTMIESA-N
MW288.29 g/mol
LogP0.59
Rot. Bonds6

About (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (PubChem CID 114189264) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
PubChem CID114189264
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)(SCC(=O)NCC(F)(F)F)[C@@H](N)C(=O)O
InChIInChI=1S/C9H15F3N2O3S/c1-8(2,6(13)7(16)17)18-3-5(15)14-4-9(10,11)12/h6H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyNIBPXDYCTUWCDQ-LURJTMIESA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106443639
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443246
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
(2S)-2-amino-3-methyl-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbutanoic acid
CID 106443348
(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442510
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443409
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442713
(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442698
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (CID 114189264) is (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is CC(C)(SCC(=O)NCC(F)(F)F)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is NIBPXDYCTUWCDQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-8(2,6(13)7(16)17)18-3-5(15)14-4-9(10,11)12/h6H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 288.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 114189264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).