(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid

C16H17F3N2O4S — CID 1153626

IUPAC(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)[C@H](N)C(=O)O
InChIInChI=1S/C16H17F3N2O4S/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19/h3-6,10,12H,7,20H2,1-2H3,(H,24,25)/t10-,12+/m0/s1
InChIKeyKSXWTZONWIHVDR-CMPLNLGQSA-N
MW390.38 g/mol
LogP2.26
Rot. Bonds5

About (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid (PubChem CID 1153626) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
PubChem CID1153626
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Name(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)[C@H](N)C(=O)O
InChIInChI=1S/C16H17F3N2O4S/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19/h3-6,10,12H,7,20H2,1-2H3,(H,24,25)/t10-,12+/m0/s1
InChIKeyKSXWTZONWIHVDR-CMPLNLGQSA-N
XLogP2.26
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid (CID 1153626) is (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid is CC(C)(S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid?
The InChIKey is KSXWTZONWIHVDR-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19/h3-6,10,12H,7,20H2,1-2H3,(H,24,25)/t10-,12+/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid has a molecular weight of 390.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 1153626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).