(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid

C16H27N3O3 — CID 46225064

IUPAC(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid
SMILESNCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O
InChIInChI=1S/C16H27N3O3/c17-7-9-22-15(16(20)21)10-14-11-19(12-18-14)8-6-13-4-2-1-3-5-13/h11-13,15H,1-10,17H2,(H,20,21)/t15-/m0/s1
InChIKeyVAABNDTVXFVLFU-HNNXBMFYSA-N
MW309.41 g/mol
LogP1.82
Rot. Bonds9

About (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid

(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid (PubChem CID 46225064) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid
PubChem CID46225064
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid
SMILESNCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O
InChIInChI=1S/C16H27N3O3/c17-7-9-22-15(16(20)21)10-14-11-19(12-18-14)8-6-13-4-2-1-3-5-13/h11-13,15H,1-10,17H2,(H,20,21)/t15-/m0/s1
InChIKeyVAABNDTVXFVLFU-HNNXBMFYSA-N
XLogP1.82
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

UK 396082
CID 11241908
(S)-5-Amino-2-((1-(trans-4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid
CID 53464327
(+/-)-5-amino-2-((1-propyl-1H-imidazol-4-yl)methyl)pentanoic acid
CID 9816170
(+/-)-2-(2-(methylamino)ethoxy)-3-(1-propyl-1H-imidazol-4-yl)propanoic acid
CID 21303381
(S)-2-(2-aminoethoxy)-3-(1-propyl-1H-imidazol-4-yl)propanoic acid
CID 46225030
2-(2-Aminoethoxy)-3-(1-butylimidazol-4-yl)propanoic acid
CID 46225065
ent-(2S)-5-amino-2-[(1-n-propyl-1H-imidazol-4-yl)methyl]-pentanoic acid
CID 15974385
2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid
CID 53464265
2-(2-Aminoethoxy)-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid
CID 53464266
Rel-(1s,4s)-5-Amino-2-((1-(4-methylcyClohexyl)-1H-imidazol-4-yl)methyl)pentanoic acid
CID 53464326
5-Amino-2-[(1-cyclohexylimidazol-4-yl)methyl]pentanoic acid
CID 53465144
5-Amino-2-[[1-(4-ethylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 53465145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid (CID 46225064) is (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid is NCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid?
The InChIKey is VAABNDTVXFVLFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N3O3/c17-7-9-22-15(16(20)21)10-14-11-19(12-18-14)8-6-13-4-2-1-3-5-13/h11-13,15H,1-10,17H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid?
(2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid has a molecular weight of 309.41 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethoxy)-3-[1-(2-cyclohexylethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 46225064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).