(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide

C13H23F3N2O2 — CID 57003791

IUPAC(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC(C)CCNC(=O)C[C@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3N2O2/c1-8(2)5-6-17-11(19)7-10(9(3)4)18-12(20)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyWJAFUXBJADMPJZ-JTQLQIEISA-N
MW296.33 g/mol
LogP2.24
Rot. Bonds7

About (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide

(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 57003791) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID57003791
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC(C)CCNC(=O)C[C@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3N2O2/c1-8(2)5-6-17-11(19)7-10(9(3)4)18-12(20)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyWJAFUXBJADMPJZ-JTQLQIEISA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 57003791) is (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide is CC(C)CCNC(=O)C[C@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is WJAFUXBJADMPJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-8(2)5-6-17-11(19)7-10(9(3)4)18-12(20)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)(H,18,20)/t10-/m0/s1.
What are the key properties of (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide?
(3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 296.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-N-(3-methylbutyl)-3-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 57003791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).