2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H15F3N2O3 — CID 80544124

IUPAC2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(CCN)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-5(3-4-13)6(15)14-8(2,7(16)17)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBPFQIXGFKMPYDY-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.49
Rot. Bonds5

About 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 80544124) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID80544124
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(CCN)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-5(3-4-13)6(15)14-8(2,7(16)17)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBPFQIXGFKMPYDY-UHFFFAOYSA-N
XLogP0.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798571
2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798389
2-[(2-amino-3-methylpentanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113251121
4-amino-2-methyl-N-(3-methylpentan-3-yl)butanamide
CID 106328547
4-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methylbutanamide
CID 106187972
methyl 2-[(4-amino-2-methylbutanoyl)amino]-2-methylpropanoate
CID 80543490
2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795488
4-amino-2-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519191
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
N-(1-amino-3-methylpentan-3-yl)-2-methylpentanamide
CID 106164528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 80544124) is 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(CCN)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is BPFQIXGFKMPYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-5(3-4-13)6(15)14-8(2,7(16)17)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 80544124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).