benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate

C22H31N3O3 — CID 163529668

IUPACbenzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate
SMILESCCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)CCCc1ncc[nH]1
InChIInChI=1S/C22H31N3O3/c1-2-3-10-19(23)18(20(26)11-7-12-21-24-13-14-25-21)15-22(27)28-16-17-8-5-4-6-9-17/h4-6,8-9,13-14,18-19H,2-3,7,10-12,15-16,23H2,1H3,(H,24,25)
InChIKeyDEPQXIGFQYCRGE-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.57
Rot. Bonds13

About benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate

benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate (PubChem CID 163529668) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate.

Molecular Properties

Compound Namebenzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate
PubChem CID163529668
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namebenzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate
SMILESCCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)CCCc1ncc[nH]1
InChIInChI=1S/C22H31N3O3/c1-2-3-10-19(23)18(20(26)11-7-12-21-24-13-14-25-21)15-22(27)28-16-17-8-5-4-6-9-17/h4-6,8-9,13-14,18-19H,2-3,7,10-12,15-16,23H2,1H3,(H,24,25)
InChIKeyDEPQXIGFQYCRGE-UHFFFAOYSA-N
XLogP3.57
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl 2-butylhexanoate
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benzyl heptadecanoate
CID 522569
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CID 141134528

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate?
The IUPAC name of benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate (CID 163529668) is benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate.
What is the SMILES notation for benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate?
The canonical SMILES for benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate is CCCCC(N)C(CC(=O)OCc1ccccc1)C(=O)CCCc1ncc[nH]1.
What is the InChIKey of benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate?
The InChIKey is DEPQXIGFQYCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-3-10-19(23)18(20(26)11-7-12-21-24-13-14-25-21)15-22(27)28-16-17-8-5-4-6-9-17/h4-6,8-9,13-14,18-19H,2-3,7,10-12,15-16,23H2,1H3,(H,24,25).
What are the key properties of benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate?
benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate has a molecular weight of 385.51 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-[4-(1H-imidazol-2-yl)butanoyl]octanoate is sourced from PubChem (CID 163529668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).