2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid

C16H27N3O3 — CID 53464265

IUPAC2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid
SMILESCC1CCC(n2cnc(CC(O[C@H](C)CN)C(=O)O)c2)CC1
InChIInChI=1S/C16H27N3O3/c1-11-3-5-14(6-4-11)19-9-13(18-10-19)7-15(16(20)21)22-12(2)8-17/h9-12,14-15H,3-8,17H2,1-2H3,(H,20,21)/t11?,12-,14?,15?/m1/s1
InChIKeySXFRUTCVXKOOAP-ISELTILSSA-N
MW309.41 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid

2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid (PubChem CID 53464265) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid
PubChem CID53464265
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid
SMILESCC1CCC(n2cnc(CC(O[C@H](C)CN)C(=O)O)c2)CC1
InChIInChI=1S/C16H27N3O3/c1-11-3-5-14(6-4-11)19-9-13(18-10-19)7-15(16(20)21)22-12(2)8-17/h9-12,14-15H,3-8,17H2,1-2H3,(H,20,21)/t11?,12-,14?,15?/m1/s1
InChIKeySXFRUTCVXKOOAP-ISELTILSSA-N
XLogP1.99
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid with MolForge

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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
(S)-2-(2-aminoethoxy)-3-(1-(2-cyclohexylethyl)-1H-imidazol-4-yl)propanoic acid
CID 46225064
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-(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 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid (CID 53464265) is 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid is CC1CCC(n2cnc(CC(O[C@H](C)CN)C(=O)O)c2)CC1.
What is the InChIKey of 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid?
The InChIKey is SXFRUTCVXKOOAP-ISELTILSSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11-3-5-14(6-4-11)19-9-13(18-10-19)7-15(16(20)21)22-12(2)8-17/h9-12,14-15H,3-8,17H2,1-2H3,(H,20,21)/t11?,12-,14?,15?/m1/s1.
What are the key properties of 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid?
2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid has a molecular weight of 309.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-aminopropan-2-yl]oxy-3-[1-(4-methylcyclohexyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 53464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).