2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid

C15H27F3N2O6 — CID 175255973

IUPAC2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)NC(=O)C(N)C(C)C.CCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C4H8O2.C2HF3O2/c1-4-5-7(12)11-9(13)8(10)6(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7/h6,8H,4-5,10H2,1-3H3,(H,11,12,13);2-3H2,1H3,(H,5,6);(H,6,7)
InChIKeyVXKDYDYICMRVRP-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.92
Rot. Bonds6

About 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid

2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175255973) has the molecular formula C15H27F3N2O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175255973
Molecular FormulaC15H27F3N2O6
Molecular Weight388.38 g/mol
Exact Mass388.18
IUPAC Name2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)NC(=O)C(N)C(C)C.CCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C4H8O2.C2HF3O2/c1-4-5-7(12)11-9(13)8(10)6(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7/h6,8H,4-5,10H2,1-3H3,(H,11,12,13);2-3H2,1H3,(H,5,6);(H,6,7)
InChIKeyVXKDYDYICMRVRP-UHFFFAOYSA-N
XLogP1.92
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(Trifluoroacetyl)-L-valyl-L-valine
CID 71371637
(2S)-2-amino-N-tert-butyl-3,3-dimethylbutanamide;2,2,2-trifluoroacetic acid
CID 22941558
H-Gly-Ala-Val-OH.TFA
CID 87663033
(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
CID 89156004
3-Methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
CID 138691908
[2-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 153541794
2-[[(2S)-2-(butanoylamino)-3-methylbutanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid;urea
CID 161070444
(2S)-2-amino-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
CID 162323394
(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 169424359
H-Gly-Gly-Val-Ala-OH.TFA
CID 173957762
H-Gly-Gly-DL-Val-DL-Ala-OH.TFA
CID 173957763
(2R)-2-amino-N,3-dimethylbutanamide;2,2,2-trifluoroacetic acid
CID 174230705

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid (CID 175255973) is 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid is CCCC(=O)NC(=O)C(N)C(C)C.CCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VXKDYDYICMRVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C4H8O2.C2HF3O2/c1-4-5-7(12)11-9(13)8(10)6(2)3;1-2-3-4(5)6;3-2(4,5)1(6)7/h6,8H,4-5,10H2,1-3H3,(H,11,12,13);2-3H2,1H3,(H,5,6);(H,6,7).
What are the key properties of 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid?
2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 388.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butanoyl-3-methylbutanamide;butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).