(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid

C11H19F3N2O3S — CID 69434107

IUPAC(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2OS.C2HF3O2/c1-13-7-4-8(10)9(12)11-5-2-3-6-11;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyYRQAWHMHVHJJBF-QRPNPIFTSA-N
MW316.35 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 69434107) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID69434107
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2OS.C2HF3O2/c1-13-7-4-8(10)9(12)11-5-2-3-6-11;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyYRQAWHMHVHJJBF-QRPNPIFTSA-N
XLogP1.32
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid (CID 69434107) is (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid is CSCC[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YRQAWHMHVHJJBF-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H18N2OS.C2HF3O2/c1-13-7-4-8(10)9(12)11-5-2-3-6-11;3-2(4,5)1(6)7/h8H,2-7,10H2,1H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 316.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69434107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).