pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H20F3NO3 — CID 22212743

IUPACpentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t8?,9-/m0/s1
InChIKeyDDZRPXJIYRAOLN-GKAPJAKFSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds6

About pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22212743) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22212743
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namepentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t8?,9-/m0/s1
InChIKeyDDZRPXJIYRAOLN-GKAPJAKFSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
N-acetylvaline isopropyl ester
CID 14179079
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
3-Methylbutyl N-(heptafluorobutyryl)norleucinate
CID 624685
3-Methylbutyl N-(heptafluorobutyryl)isoleucinate
CID 624686
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22212743) is pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is DDZRPXJIYRAOLN-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t8?,9-/m0/s1.
What are the key properties of pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).