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

C14H13F3N2O4S — CID 1153625

IUPAC(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESN[C@H](CS[C@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m1/s1
InChIKeyODZCNACBSGCAKO-SCZZXKLOSA-N
MW362.33 g/mol
LogP1.48
Rot. Bonds5

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

(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 1153625) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID1153625
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESN[C@H](CS[C@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m1/s1
InChIKeyODZCNACBSGCAKO-SCZZXKLOSA-N
XLogP1.48
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic Acid
CID 3901348
2-Amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
CID 3146054
S-{2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}cysteine
CID 3146053
2-Amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride
CID 126467821
2-[2,5-Dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
CID 67022322
(2R)-2-amino-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153621
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153622
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153623
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153626
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153627
(2R)-2-amino-3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153629
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 1153625) is (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is N[C@H](CS[C@H]1CC(=O)N(c2ccccc2C(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is ODZCNACBSGCAKO-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c15-14(16,17)7-3-1-2-4-9(7)19-11(20)5-10(12(19)21)24-6-8(18)13(22)23/h1-4,8,10H,5-6,18H2,(H,22,23)/t8-,10+/m1/s1.
What are the key properties of (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 362.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 1153625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).