butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C12H20F3NO3 — CID 101287794

IUPACbutan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C12H20F3NO3/c1-5-7(3)9(10(17)19-8(4)6-2)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t7-,8?,9-/m0/s1
InChIKeyPRNSPTWQZBCUEO-SMOXQLQSSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds6

About butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 101287794) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID101287794
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namebutan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C12H20F3NO3/c1-5-7(3)9(10(17)19-8(4)6-2)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t7-,8?,9-/m0/s1
InChIKeyPRNSPTWQZBCUEO-SMOXQLQSSA-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

Analyze butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate with MolForge

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Related Compounds

butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 546510
butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 90473703
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 6430285
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 544422
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 101287794) is butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC.
What is the InChIKey of butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is PRNSPTWQZBCUEO-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-7(3)9(10(17)19-8(4)6-2)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)/t7-,8?,9-/m0/s1.
What are the key properties of butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate 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 butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 101287794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).