3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid

C21H27F3N2O4 — CID 54300368

IUPAC3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid
SMILESCC(C)C=C(CC(=O)O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C21H27F3N2O4/c1-12(2)9-15(10-17(27)28)20(30)26(18(13(3)4)19(25)29)11-14-5-7-16(8-6-14)21(22,23)24/h5-9,12-13,18H,10-11H2,1-4H3,(H2,25,29)(H,27,28)/t18-/m0/s1
InChIKeySDTHEZLEUASQSQ-SFHVURJKSA-N
MW428.45 g/mol
LogP3.60
Rot. Bonds9

About 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid

3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid (PubChem CID 54300368) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid
PubChem CID54300368
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid
SMILESCC(C)C=C(CC(=O)O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C21H27F3N2O4/c1-12(2)9-15(10-17(27)28)20(30)26(18(13(3)4)19(25)29)11-14-5-7-16(8-6-14)21(22,23)24/h5-9,12-13,18H,10-11H2,1-4H3,(H2,25,29)(H,27,28)/t18-/m0/s1
InChIKeySDTHEZLEUASQSQ-SFHVURJKSA-N
XLogP3.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid?
The IUPAC name of 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid (CID 54300368) is 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid.
What is the SMILES notation for 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid?
The canonical SMILES for 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid is CC(C)C=C(CC(=O)O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)[C@H](C(N)=O)C(C)C.
What is the InChIKey of 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid?
The InChIKey is SDTHEZLEUASQSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-12(2)9-15(10-17(27)28)20(30)26(18(13(3)4)19(25)29)11-14-5-7-16(8-6-14)21(22,23)24/h5-9,12-13,18H,10-11H2,1-4H3,(H2,25,29)(H,27,28)/t18-/m0/s1.
What are the key properties of 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid?
3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid is sourced from PubChem (CID 54300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).