butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

C13H18F6N2O4 — CID 22211653

IUPACbutyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)[C@H](CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-2-3-7-25-9(22)8(21-11(24)13(17,18)19)5-4-6-20-10(23)12(14,15)16/h8H,2-7H2,1H3,(H,20,23)(H,21,24)/t8-/m0/s1
InChIKeyLMGYQYJQQMTKTR-QMMMGPOBSA-N
MW380.29 g/mol
LogP1.84
Rot. Bonds9

About butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate

butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 22211653) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID22211653
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Namebutyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCOC(=O)[C@H](CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-2-3-7-25-9(22)8(21-11(24)13(17,18)19)5-4-6-20-10(23)12(14,15)16/h8H,2-7H2,1H3,(H,20,23)(H,21,24)/t8-/m0/s1
InChIKeyLMGYQYJQQMTKTR-QMMMGPOBSA-N
XLogP1.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.84
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
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
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
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-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705
l-Leucine, n-pentafluoropropionyl-, butyl ester
CID 85984509
l-Leucine, n-heptafluorobutyryl-, butyl ester
CID 86238553

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 22211653) is butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is CCCCOC(=O)[C@H](CCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is LMGYQYJQQMTKTR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-2-3-7-25-9(22)8(21-11(24)13(17,18)19)5-4-6-20-10(23)12(14,15)16/h8H,2-7H2,1H3,(H,20,23)(H,21,24)/t8-/m0/s1.
What are the key properties of butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate?
butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 380.29 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2,5-bis[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 22211653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).