6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid

C14H24N4O3 — CID 107498996

IUPAC6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1cn(CCN)cn1
InChIInChI=1S/C14H24N4O3/c1-10(14(20)21)4-3-5-11(2)17-13(19)12-8-18(7-6-15)9-16-12/h8-11H,3-7,15H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAVUPXNMETGWZHU-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.85
Rot. Bonds9

About 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid

6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid (PubChem CID 107498996) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
PubChem CID107498996
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1cn(CCN)cn1
InChIInChI=1S/C14H24N4O3/c1-10(14(20)21)4-3-5-11(2)17-13(19)12-8-18(7-6-15)9-16-12/h8-11H,3-7,15H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAVUPXNMETGWZHU-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanoic acid
CID 107498788
1-(2-aminoethyl)-N-(4-methylsulfanylbutan-2-yl)imidazole-4-carboxamide
CID 107499731
(2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanedioic acid
CID 107497570
1-(2-aminoethyl)-N-(1-cyanopropan-2-yl)imidazole-4-carboxamide
CID 107498166
2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 107497485
1-(2-aminoethyl)-N-(3,3-dimethylbutan-2-yl)imidazole-4-carboxamide
CID 107499699
methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
CID 107499600
1-(2-aminoethyl)-N-(2-methyl-1-phenylpropyl)imidazole-4-carboxamide
CID 107496348
1-(2-aminoethyl)-N-[1-(2-methylphenyl)propan-2-yl]imidazole-4-carboxamide
CID 107496790
1-(2-aminoethyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]imidazole-4-carboxamide
CID 107496824
1-(2-aminoethyl)-N-[1-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 107497612
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
CID 107499094

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid?
The IUPAC name of 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid (CID 107498996) is 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)c1cn(CCN)cn1.
What is the InChIKey of 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid?
The InChIKey is AVUPXNMETGWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(14(20)21)4-3-5-11(2)17-13(19)12-8-18(7-6-15)9-16-12/h8-11H,3-7,15H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid?
6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid has a molecular weight of 296.37 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 107498996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).