2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid

C13H26N2O3 — CID 113308612

IUPAC2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CN)CC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-10(8-14)7-11(16)15-9-13(5-2,6-3)12(17)18/h10H,4-9,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRGIHHIVAAZRGPJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds9

About 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid

2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 113308612) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid
PubChem CID113308612
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CN)CC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-10(8-14)7-11(16)15-9-13(5-2,6-3)12(17)18/h10H,4-9,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRGIHHIVAAZRGPJ-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Carbamoylmethyl-3-methyl-butyrylamino)-propionic acid
CID 10059732
3-(3,3-Dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
CID 88907466
1-[3-(Aminomethyl)pentanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079489
4,4-Dimethyl-2-[(trifluoroacetamido)methyl]pentanoic acid
CID 107474018
4,4-Dimethyl-2-[(3,3,3-trifluoropropanoylamino)methyl]pentanoic acid
CID 107474060
4,4-Dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
CID 107474242
2-[[(2,2-Difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474556
2-Ethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]butanoic acid
CID 113308475
2-Ethyl-2-[(3,3,3-trifluoropropanoylamino)methyl]butanoic acid
CID 115429540
4-Methyl-2-[[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]pentanoic acid
CID 121909106
2-Ethyl-2-[[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]butanoic acid
CID 121910779
2-[[(4,4,4-Trifluoro-3,3-dimethylbutanoyl)amino]methyl]pentanoic acid
CID 121969753

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid (CID 113308612) is 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid is CCC(CN)CC(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is RGIHHIVAAZRGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-10(8-14)7-11(16)15-9-13(5-2,6-3)12(17)18/h10H,4-9,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid?
2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)pentanoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).