propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

C13H18F6N2O4 — CID 6430294

IUPACpropan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-7(2)25-9(22)8(21-11(24)13(17,18)19)5-3-4-6-20-10(23)12(14,15)16/h7-8H,3-6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyROKQLTBITCEWNS-UHFFFAOYSA-N
MW380.29 g/mol
LogP1.83
Rot. Bonds8

About propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 6430294) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID6430294
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Namepropan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-7(2)25-9(22)8(21-11(24)13(17,18)19)5-3-4-6-20-10(23)12(14,15)16/h7-8H,3-6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyROKQLTBITCEWNS-UHFFFAOYSA-N
XLogP1.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-lysine methyl ester
CID 2724394
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
CID 601075
Butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 601872
Hexanedioic acid, 2-[(trifluoroacetyl)amino]-, bis(1-methylpropyl) ester
CID 606512
Ornithine, N,N'-bis(heptafluorobutyryl)-, propyl ester
CID 622251
N,N'-Bis(heptafluorobutyryl)lysine propyl ester
CID 624395
3-Methylbutyl N-(heptafluorobutyryl)norleucinate
CID 624685
Ethyl ({6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl}amino)acetate
CID 4102259
Adipic acid, 2-amino, butyl ester, TFA
CID 527824
L-Ornithine, N2,N5-bis(trifluoroacetyl)-, butyl ester
CID 22211653
L-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 6430294) is propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is CC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is ROKQLTBITCEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-7(2)25-9(22)8(21-11(24)13(17,18)19)5-3-4-6-20-10(23)12(14,15)16/h7-8H,3-6H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 380.29 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 6430294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).