tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate

C19H30F3NO4 — CID 169263174

IUPACtert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30F3NO4/c1-14(24)16(17(26)27-18(2,3)4)23-15(25)12-10-8-6-5-7-9-11-13-19(20,21)22/h6,8,10,12,14,16,24H,5,7,9,11,13H2,1-4H3,(H,23,25)/b8-6+,12-10+/t14-,16+/m1/s1
InChIKeyVXSRZNDMDMFUIJ-IEYZDVMISA-N
MW393.45 g/mol
LogP3.82
Rot. Bonds10

About tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate

tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate (PubChem CID 169263174) has the molecular formula C19H30F3NO4 and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate
PubChem CID169263174
Molecular FormulaC19H30F3NO4
Molecular Weight393.45 g/mol
Exact Mass393.21
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30F3NO4/c1-14(24)16(17(26)27-18(2,3)4)23-15(25)12-10-8-6-5-7-9-11-13-19(20,21)22/h6,8,10,12,14,16,24H,5,7,9,11,13H2,1-4H3,(H,23,25)/b8-6+,12-10+/t14-,16+/m1/s1
InChIKeyVXSRZNDMDMFUIJ-IEYZDVMISA-N
XLogP3.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 170313259
methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate
CID 11144335
2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074395
(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074396
(2S)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
CID 14074397
3-hydroxy-2-[[(2E,4E,6E,8E)-tetradeca-2,4,6,8-tetraenoyl]amino]butanoic acid
CID 19905223
(2S,3R)-2-(dodeca-2,4-dienoylamino)-3-hydroxybutanoic acid
CID 53914837
(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid
CID 54039417
(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid
CID 54123942
(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid
CID 54356743
(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid
CID 54426506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate (CID 169263174) is tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate is C[C@@H](O)[C@H](NC(=O)/C=C/C=C/CCCCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate?
The InChIKey is VXSRZNDMDMFUIJ-IEYZDVMISA-N. The full InChI is InChI=1S/C19H30F3NO4/c1-14(24)16(17(26)27-18(2,3)4)23-15(25)12-10-8-6-5-7-9-11-13-19(20,21)22/h6,8,10,12,14,16,24H,5,7,9,11,13H2,1-4H3,(H,23,25)/b8-6+,12-10+/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate?
tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate has a molecular weight of 393.45 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoate is sourced from PubChem (CID 169263174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).