3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid

C14H24N4O3 — CID 107499022

IUPAC3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cn(CCN)cn1)CC(=O)O
InChIInChI=1S/C14H24N4O3/c1-10(2)5-11(6-13(19)20)7-16-14(21)12-8-18(4-3-15)9-17-12/h8-11H,3-7,15H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyLSNDOJVCRUPKOC-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.71
Rot. Bonds9

About 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid

3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 107499022) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid
PubChem CID107499022
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cn(CCN)cn1)CC(=O)O
InChIInChI=1S/C14H24N4O3/c1-10(2)5-11(6-13(19)20)7-16-14(21)12-8-18(4-3-15)9-17-12/h8-11H,3-7,15H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyLSNDOJVCRUPKOC-UHFFFAOYSA-N
XLogP0.71
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
CID 107499094
1-(2-aminoethyl)-N-(2-cyanopropyl)imidazole-4-carboxamide
CID 107498305
methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
CID 107499600
4-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanoic acid
CID 107498788
1-(2-aminoethyl)-N-(3,3-dimethylbutan-2-yl)imidazole-4-carboxamide
CID 107499699
1-(2-aminoethyl)-N-(4-methylsulfanylbutan-2-yl)imidazole-4-carboxamide
CID 107499731
N-(2-acetamidoethyl)-1-(2-aminoethyl)imidazole-4-carboxamide
CID 107496025
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
(2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanedioic acid
CID 107497570
6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 107498996
1-(2-aminoethyl)-N-(2-methyl-1-phenylpropyl)imidazole-4-carboxamide
CID 107496348
1-(2-aminoethyl)-N-(3-methylsulfinylbutyl)imidazole-4-carboxamide
CID 107499759

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid (CID 107499022) is 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1cn(CCN)cn1)CC(=O)O.
What is the InChIKey of 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is LSNDOJVCRUPKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)5-11(6-13(19)20)7-16-14(21)12-8-18(4-3-15)9-17-12/h8-11H,3-7,15H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 296.37 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 107499022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).