2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H17F3N2O3 — CID 79798389

IUPAC2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCC(CN)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-3-4-6(5-14)7(16)15-9(2,8(17)18)10(11,12)13/h6H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZOIKFTQUZYBLIK-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798389) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798389
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCC(CN)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-3-4-6(5-14)7(16)15-9(2,8(17)18)10(11,12)13/h6H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZOIKFTQUZYBLIK-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80544124
2-(aminomethyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)pentanamide
CID 106188010
2-[(2-amino-3-methylpentanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113251121
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798571
2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
CID 65229352
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564259
2-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]pentanoic acid
CID 107472290
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-(aminomethyl)-N-[4-(trifluoromethyl)cyclohexyl]pentanamide
CID 65225132
2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795488
2-(aminomethyl)-N-ethylsulfonylpentanamide
CID 103306734

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798389) is 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCCC(CN)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is ZOIKFTQUZYBLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-3-4-6(5-14)7(16)15-9(2,8(17)18)10(11,12)13/h6H,3-5,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).