3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate

C14H25N3O2 — CID 154762650

IUPAC3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCCCn1ccnc1
InChIInChI=1S/C14H25N3O2/c1-12(2)8-13(10-15)9-14(18)19-7-3-5-17-6-4-16-11-17/h4,6,11-13H,3,5,7-10,15H2,1-2H3/t13-/m0/s1
InChIKeyJRDDDLQKZUHYMP-ZDUSSCGKSA-N
MW267.37 g/mol
LogP1.83
Rot. Bonds9

About 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate

3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 154762650) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID154762650
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCCCn1ccnc1
InChIInChI=1S/C14H25N3O2/c1-12(2)8-13(10-15)9-14(18)19-7-3-5-17-6-4-16-11-17/h4,6,11-13H,3,5,7-10,15H2,1-2H3/t13-/m0/s1
InChIKeyJRDDDLQKZUHYMP-ZDUSSCGKSA-N
XLogP1.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 8-imidazol-1-yloctanoate
CID 54366798
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
CID 66114397
1-(7-methyloctyl)imidazole
CID 59001100
2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
6-(2,3,4,5,6-pentafluorophenoxy)carbonyloxyhexyl 5-imidazol-1-ylpentanoate
CID 161430314
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 154762650) is 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)OCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is JRDDDLQKZUHYMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-12(2)8-13(10-15)9-14(18)19-7-3-5-17-6-4-16-11-17/h4,6,11-13H,3,5,7-10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate?
3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 267.37 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 154762650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).