1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C18H28F3NO5 — CID 25179596

IUPAC1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=C(C)COC(=O)C[C@H](CCC)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F3NO5/c1-7-8-12(9-13(23)26-10-11(2)3)14(15(24)27-17(4,5)6)22-16(25)18(19,20)21/h12,14H,2,7-10H2,1,3-6H3,(H,22,25)/t12-,14-/m0/s1
InChIKeyLRWUTJUWYIBRSG-JSGCOSHPSA-N
MW395.42 g/mol
LogP3.30
Rot. Bonds9

About 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 25179596) has the molecular formula C18H28F3NO5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID25179596
Molecular FormulaC18H28F3NO5
Molecular Weight395.42 g/mol
Exact Mass395.19
IUPAC Name1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=C(C)COC(=O)C[C@H](CCC)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F3NO5/c1-7-8-12(9-13(23)26-10-11(2)3)14(15(24)27-17(4,5)6)22-16(25)18(19,20)21/h12,14H,2,7-10H2,1,3-6H3,(H,22,25)/t12-,14-/m0/s1
InChIKeyLRWUTJUWYIBRSG-JSGCOSHPSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-[(E)-3-phenylprop-2-enyl] (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 25179592
tert-butyl (2S)-4-tributylstannyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 177479972
tert-butyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoate
CID 101431905
tert-butyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729102
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
CID 132992553
bis(2-methylprop-2-enyl) 2-pentan-2-ylpropanedioate
CID 130210149
tert-butyl 2-(2-methylprop-2-enoxy)propanoate
CID 166848387
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
2-methylprop-2-enyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24766111
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
2-methylprop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11748703
tert-butyl 2-(2-iodopropan-2-yl)pentanoate
CID 88905157

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 25179596) is 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is C=C(C)COC(=O)C[C@H](CCC)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is LRWUTJUWYIBRSG-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H28F3NO5/c1-7-8-12(9-13(23)26-10-11(2)3)14(15(24)27-17(4,5)6)22-16(25)18(19,20)21/h12,14H,2,7-10H2,1,3-6H3,(H,22,25)/t12-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 395.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-methylprop-2-enyl) (2S,3S)-3-propyl-2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 25179596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).