(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C20H33F3N2O5 — CID 54506927

IUPAC(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)C(CCC1CCCCC1)OC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H33F3N2O5/c1-2-29-18(27)16(12-11-14-8-4-3-5-9-14)30-17(26)15(24)10-6-7-13-25-19(28)20(21,22)23/h14-16H,2-13,24H2,1H3,(H,25,28)/t15-,16?/m0/s1
InChIKeyYGJRLYDPRUEVNZ-VYRBHSGPSA-N
MW438.49 g/mol
LogP3.00
Rot. Bonds12

About (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 54506927) has the molecular formula C20H33F3N2O5 and a molecular weight of 438.49 g/mol. Its IUPAC name is (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID54506927
Molecular FormulaC20H33F3N2O5
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Name(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)C(CCC1CCCCC1)OC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H33F3N2O5/c1-2-29-18(27)16(12-11-14-8-4-3-5-9-14)30-17(26)15(24)10-6-7-13-25-19(28)20(21,22)23/h14-16H,2-13,24H2,1H3,(H,25,28)/t15-,16?/m0/s1
InChIKeyYGJRLYDPRUEVNZ-VYRBHSGPSA-N
XLogP3.00
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 54506927) is (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCOC(=O)C(CCC1CCCCC1)OC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is YGJRLYDPRUEVNZ-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H33F3N2O5/c1-2-29-18(27)16(12-11-14-8-4-3-5-9-14)30-17(26)15(24)10-6-7-13-25-19(28)20(21,22)23/h14-16H,2-13,24H2,1H3,(H,25,28)/t15-,16?/m0/s1.
What are the key properties of (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 438.49 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 54506927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).