6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid

C11H17N3O3 — CID 103510365

IUPAC6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
SMILESCn1cncc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-14-8-12-7-9(14)11(17)13-6-4-2-3-5-10(15)16/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyDMCWYQCYVCYDPE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.79
Rot. Bonds7

About 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid

6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid (PubChem CID 103510365) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
PubChem CID103510365
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
SMILESCn1cncc1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-14-8-12-7-9(14)11(17)13-6-4-2-3-5-10(15)16/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyDMCWYQCYVCYDPE-UHFFFAOYSA-N
XLogP0.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-amino-5-hydroxyiminopentyl]-3-methylimidazole-4-carboxamide
CID 103511904
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
7-[(3-phenylimidazole-4-carbonyl)amino]heptanoic acid
CID 75414767
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-3-methylimidazole-4-carboxamide
CID 103511885
N-[3-(2-hydroxyethoxy)propyl]-3-methylimidazole-4-carboxamide
CID 106305682
N-[3-(cyclopropylamino)propyl]-3-methylimidazole-4-carboxamide
CID 103511511
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
CID 103510572
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid (CID 103510365) is 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid is Cn1cncc1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is DMCWYQCYVCYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14-8-12-7-9(14)11(17)13-6-4-2-3-5-10(15)16/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid?
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 103510365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).