(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C10H14F3NO3 — CID 167741184

IUPAC(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESC=C(C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-5(2)7(4-6(3)8(15)16)14-9(17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t7-/m0/s1
InChIKeyDRBXIIMTDQHHSE-ZETCQYMHSA-N
MW253.22 g/mol
LogP1.72
Rot. Bonds5

About (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 167741184) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID167741184
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESC=C(C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-5(2)7(4-6(3)8(15)16)14-9(17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t7-/m0/s1
InChIKeyDRBXIIMTDQHHSE-ZETCQYMHSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 167741184) is (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is C=C(C[C@H](NC(=O)C(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is DRBXIIMTDQHHSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-5(2)7(4-6(3)8(15)16)14-9(17)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 167741184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).