(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride

C12H23ClF3NO4 — CID 89157401

IUPAC(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(C)(C)C)C(=O)O.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21NO2.C2HF3O2.ClH/c1-7(2)6-8(9(12)13)11-10(3,4)5;3-2(4,5)1(6)7;/h7-8,11H,6H2,1-5H3,(H,12,13);(H,6,7);1H/t8-;;/m1../s1
InChIKeyMOAXVGRDQXLHMR-YCBDHFTFSA-N
MW337.77 g/mol
LogP2.93
Rot. Bonds4

About (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride

(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 89157401) has the molecular formula C12H23ClF3NO4 and a molecular weight of 337.77 g/mol. Its IUPAC name is (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID89157401
Molecular FormulaC12H23ClF3NO4
Molecular Weight337.77 g/mol
Exact Mass337.13
IUPAC Name(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(C)C[C@@H](NC(C)(C)C)C(=O)O.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21NO2.C2HF3O2.ClH/c1-7(2)6-8(9(12)13)11-10(3,4)5;3-2(4,5)1(6)7;/h7-8,11H,6H2,1-5H3,(H,12,13);(H,6,7);1H/t8-;;/m1../s1
InChIKeyMOAXVGRDQXLHMR-YCBDHFTFSA-N
XLogP2.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride (CID 89157401) is (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride is CC(C)C[C@@H](NC(C)(C)C)C(=O)O.Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is MOAXVGRDQXLHMR-YCBDHFTFSA-N. The full InChI is InChI=1S/C10H21NO2.C2HF3O2.ClH/c1-7(2)6-8(9(12)13)11-10(3,4)5;3-2(4,5)1(6)7;/h7-8,11H,6H2,1-5H3,(H,12,13);(H,6,7);1H/t8-;;/m1../s1.
What are the key properties of (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride?
(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 337.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 89157401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).