(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one

C19H26F3N3O2S — CID 54585464

IUPAC(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one
SMILESCC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O2S/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyHZSCESFYCFULOF-MLGOLLRUSA-N
MW417.50 g/mol
LogP2.22
Rot. Bonds6

About (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one

(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one (PubChem CID 54585464) has the molecular formula C19H26F3N3O2S and a molecular weight of 417.50 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one
PubChem CID54585464
Molecular FormulaC19H26F3N3O2S
Molecular Weight417.50 g/mol
Exact Mass417.17
IUPAC Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one
SMILESCC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O2S/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
InChIKeyHZSCESFYCFULOF-MLGOLLRUSA-N
XLogP2.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one (CID 54585464) is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one is CC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one?
The InChIKey is HZSCESFYCFULOF-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H26F3N3O2S/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1.
What are the key properties of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one?
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one has a molecular weight of 417.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one is sourced from PubChem (CID 54585464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).