4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

C12H20F3N3O6 — CID 146381718

IUPAC4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCNC(=O)C(N)CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O4.C2HF3O2/c1-10(2,9(16)17)3-4-13-8(15)6(11)5-7(12)14;3-2(4,5)1(6)7/h6H,3-5,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17);(H,6,7)
InChIKeyIJOXPIUDCRKGFK-UHFFFAOYSA-N
MW359.30 g/mol
LogP-0.56
Rot. Bonds7

About 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146381718) has the molecular formula C12H20F3N3O6 and a molecular weight of 359.30 g/mol. Its IUPAC name is 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146381718
Molecular FormulaC12H20F3N3O6
Molecular Weight359.30 g/mol
Exact Mass359.13
IUPAC Name4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCNC(=O)C(N)CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O4.C2HF3O2/c1-10(2,9(16)17)3-4-13-8(15)6(11)5-7(12)14;3-2(4,5)1(6)7/h6H,3-5,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17);(H,6,7)
InChIKeyIJOXPIUDCRKGFK-UHFFFAOYSA-N
XLogP-0.56
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-amino-N-(3-hydroxybutyl)butanediamide
CID 64912890
(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-fluoro-4-methylpentanoic acid
CID 134300907
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
CID 103950547
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
2-[(2,4-diamino-4-oxobutanoyl)amino]ethyl-methylcarbamic acid
CID 87306158
4-[[(1S)-3-amino-3-oxo-1-phenylpropyl]carbamoylamino]-2,2-dimethylbutanoic acid
CID 122126630
(2R)-2-amino-4-methyl-N-(3,3,3-trifluoropropyl)pentanamide
CID 104903471
4-[[(2R)-2-(carbamoylamino)pentanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126162
2-[(2,4-diamino-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 61161394
2-amino-N-(2,2-dihydroxyethyl)butanediamide
CID 154111575
2-amino-N-(2-methylbutan-2-yl)butanediamide
CID 60849148
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (CID 146381718) is 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)(CCNC(=O)C(N)CC(N)=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IJOXPIUDCRKGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4.C2HF3O2/c1-10(2,9(16)17)3-4-13-8(15)6(11)5-7(12)14;3-2(4,5)1(6)7/h6H,3-5,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17);(H,6,7).
What are the key properties of 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of -0.56, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146381718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).