N-trifluoroacetyl-l-isoleucine lauryl ester

C20H36F3NO3 — CID 129631703

IUPACdodecyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H]([C@@H](C)CC)NC(=O)C(F)(F)F
InChIInChI=1S/C20H36F3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-27-18(25)17(16(3)5-2)24-19(26)20(21,22)23/h16-17H,4-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyPGYWMINBOWSBLU-IRXDYDNUSA-N
MW395.50 g/mol
LogP7.90
Rot. Bonds16

About N-trifluoroacetyl-l-isoleucine lauryl ester

N-trifluoroacetyl-l-isoleucine lauryl ester (PubChem CID 129631703) has the molecular formula C20H36F3NO3 and a molecular weight of 395.50 g/mol. Its IUPAC name is dodecyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound NameN-trifluoroacetyl-l-isoleucine lauryl ester
PubChem CID129631703
Molecular FormulaC20H36F3NO3
Molecular Weight395.50 g/mol
Exact Mass395.26
IUPAC Namedodecyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H]([C@@H](C)CC)NC(=O)C(F)(F)F
InChIInChI=1S/C20H36F3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-27-18(25)17(16(3)5-2)24-19(26)20(21,22)23/h16-17H,4-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyPGYWMINBOWSBLU-IRXDYDNUSA-N
XLogP7.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity414

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate
CID 11949307
Methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628340
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571
l-Isoleucine, n-pentafluoropropionyl-, propyl ester
CID 13783250
l-Leucine, n-pentafluoropropionyl-, propyl ester
CID 13783252
L-Leucine, N-(trifluoroacetyl)-, butyl ester
CID 13783315
l-Leucine, n-pentafluoropropionyl-, butyl ester
CID 85984509
l-Leucine, n-heptafluorobutyryl-, butyl ester
CID 86238553
l-Leucine. n-pentafluoropropionyl-, isobutyl ester
CID 86238579
l-Isoleucine, n-heptafluorobutyryl-, ethyl ester
CID 86238585

Frequently Asked Questions

What is the IUPAC name of N-trifluoroacetyl-l-isoleucine lauryl ester?
The IUPAC name of N-trifluoroacetyl-l-isoleucine lauryl ester (CID 129631703) is dodecyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for N-trifluoroacetyl-l-isoleucine lauryl ester?
The canonical SMILES for N-trifluoroacetyl-l-isoleucine lauryl ester is CCCCCCCCCCCCOC(=O)[C@H]([C@@H](C)CC)NC(=O)C(F)(F)F.
What is the InChIKey of N-trifluoroacetyl-l-isoleucine lauryl ester?
The InChIKey is PGYWMINBOWSBLU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H36F3NO3/c1-4-6-7-8-9-10-11-12-13-14-15-27-18(25)17(16(3)5-2)24-19(26)20(21,22)23/h16-17H,4-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1.
What are the key properties of N-trifluoroacetyl-l-isoleucine lauryl ester?
N-trifluoroacetyl-l-isoleucine lauryl ester has a molecular weight of 395.50 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-trifluoroacetyl-l-isoleucine lauryl ester is sourced from PubChem (CID 129631703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).