propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

C12H16F6N2O4 — CID 6430296

IUPACpropan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCC(C)OC(=O)C(CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F6N2O4/c1-6(2)24-8(21)7(20-10(23)12(16,17)18)4-3-5-19-9(22)11(13,14)15/h6-7H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyISCJAKJOJMTBMT-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.44
Rot. Bonds7

About propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 6430296) has the molecular formula C12H16F6N2O4 and a molecular weight of 366.26 g/mol. Its IUPAC name is propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID6430296
Molecular FormulaC12H16F6N2O4
Molecular Weight366.26 g/mol
Exact Mass366.10
IUPAC Namepropan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCC(C)OC(=O)C(CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F6N2O4/c1-6(2)24-8(21)7(20-10(23)12(16,17)18)4-3-5-19-9(22)11(13,14)15/h6-7H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyISCJAKJOJMTBMT-UHFFFAOYSA-N
XLogP1.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.44
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

L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Adipic acid, 2-amino, butyl ester, TFA
CID 527824
L-Ornithine, N2,N5-bis(trifluoroacetyl)-, butyl ester
CID 22211653
L-Glutamine, N(alpha)-trifluoroacetyl-, 2,2,3,3,3-pentafluoropropyl ester
CID 91721220
L-Glutamine, N,N'-di(trifluoroacetyl)-, 2,2,3,3,3-pentafluoropropyl ester
CID 91721286
ethyl N2,N6-bis(trifluoroacetyl)lysinate
CID 14251842
N-alpha-Methyl lysine, butyl ester, TFA
CID 527832
Norleucine, N-trifluoroacetyl, 1-methylethyl ester
CID 529797
N-Methoxy-N-methyl-4-indanecarboxamide
CID 529798
Lysine, trifluoroacetyl-isopropyl ester
CID 6430294
Arginine, trifluoroacetyl-isopropyl ester
CID 9604580
Lys, isobutyl ester, HFB
CID 13743529

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 6430296) is propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is CC(C)OC(=O)C(CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is ISCJAKJOJMTBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6N2O4/c1-6(2)24-8(21)7(20-10(23)12(16,17)18)4-3-5-19-9(22)11(13,14)15/h6-7H,3-5H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 366.26 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 6430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).