(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N2O5 — CID 86641028

IUPAC(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-8(2,3)6(7(12)13)10-5(11)4-9;3-2(4,5)1(6)7/h6H,4,9H2,1-3H3,(H,10,11)(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyILUOSSGDWPTILS-RGMNGODLSA-N
MW302.25 g/mol
LogP0.19
Rot. Bonds3

About (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86641028) has the molecular formula C10H17F3N2O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86641028
Molecular FormulaC10H17F3N2O5
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3.C2HF3O2/c1-8(2,3)6(7(12)13)10-5(11)4-9;3-2(4,5)1(6)7/h6H,4,9H2,1-3H3,(H,10,11)(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyILUOSSGDWPTILS-RGMNGODLSA-N
XLogP0.19
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Ala-Val
CID 96799
L-Valyl-L-valine
CID 107475
Glycyl-alanyl-valine
CID 129439
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
DL-Ala-DL-Val
CID 137276
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 409682
(2R)-2-acetamido-3,3-dimethylbutanoic acid
CID 11206053
(2S)-2-acetamido-3,3-dimethylbutanoic acid
CID 11469346
(S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 61143129
Glycyl-glycyl-valine
CID 193555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (CID 86641028) is (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)[C@@H](NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ILUOSSGDWPTILS-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3.C2HF3O2/c1-8(2,3)6(7(12)13)10-5(11)4-9;3-2(4,5)1(6)7/h6H,4,9H2,1-3H3,(H,10,11)(H,12,13);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.25 g/mol, XLogP of 0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).