(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate

C12H21N3O2 — CID 24916881

IUPAC(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
SMILESCCCn1cnc(C[C@H](CCC[NH3+])C(=O)[O-])c1
InChIInChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyOTDGPKRCQXSTPV-JTQLQIEISA-N
MW239.32 g/mol
LogP-0.78
Rot. Bonds8

About (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate

(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate (PubChem CID 24916881) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate.

Molecular Properties

Compound Name(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
PubChem CID24916881
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
SMILESCCCn1cnc(C[C@H](CCC[NH3+])C(=O)[O-])c1
InChIInChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyOTDGPKRCQXSTPV-JTQLQIEISA-N
XLogP-0.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The IUPAC name of (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate (CID 24916881) is (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate.
What is the SMILES notation for (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The canonical SMILES for (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate is CCCn1cnc(C[C@H](CCC[NH3+])C(=O)[O-])c1.
What is the InChIKey of (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The InChIKey is OTDGPKRCQXSTPV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate has a molecular weight of 239.32 g/mol, XLogP of -0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate is sourced from PubChem (CID 24916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).