(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid

C9H17F3N2O3 — CID 169424359

IUPAC(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-4-9-7(10)6(8)5(2)3;3-2(4,5)1(6)7/h5-6H,4,8H2,1-3H3,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyBNRPUMJAAYCOLF-RGMNGODLSA-N
MW258.24 g/mol
LogP0.74
Rot. Bonds3

About (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 169424359) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID169424359
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-4-9-7(10)6(8)5(2)3;3-2(4,5)1(6)7/h5-6H,4,8H2,1-3H3,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyBNRPUMJAAYCOLF-RGMNGODLSA-N
XLogP0.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Val-Ala
CID 6992638
L-Valyl-L-valine
CID 107475
2-[(2-Amino-3-methylbutanoyl)amino]propanoic acid
CID 334517
2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 409682
Glycine, L-alanyl-L-valyl-
CID 452666
N-(N-DL-Valylglycyl)glycine
CID 295552
Val-Val-Gly
CID 7014909
Ala-Val-Ala
CID 9813836
Gly-Val-Gly
CID 11665805
Gly-Val-Ala
CID 25256614
L-Valylglycyl-L-alanine
CID 44232491
N-(Trifluoroacetyl)-L-valyl-L-valine
CID 71371637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 169424359) is (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid is CCNC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BNRPUMJAAYCOLF-RGMNGODLSA-N. The full InChI is InChI=1S/C7H16N2O.C2HF3O2/c1-4-9-7(10)6(8)5(2)3;3-2(4,5)1(6)7/h5-6H,4,8H2,1-3H3,(H,9,10);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 258.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-ethyl-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).