2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid

C13H26N2O3 — CID 107475516

IUPAC2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCCC(CN)C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-9(7-14)11(16)15-8-10(12(17)18)6-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQBKZTWHELKCUPQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds7

About 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475516) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475516
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCCC(CN)C(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-9(7-14)11(16)15-8-10(12(17)18)6-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQBKZTWHELKCUPQ-UHFFFAOYSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]pentanoic acid
CID 107472290
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-2-methylpropanoic acid
CID 107472063
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
2-(aminomethyl)-N-(2-methylbutyl)butanamide
CID 62691581
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
2-[[(2-amino-2-methylbutanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475584
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
2-ethyl-N-[[(2-ethyl-4,4-dimethylpentanoyl)amino]methyl]-4,4-dimethylpentanamide
CID 166866622
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
CID 107472865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107475516) is 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid is CCC(CN)C(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is QBKZTWHELKCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-9(7-14)11(16)15-8-10(12(17)18)6-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).