3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid

C16H23NO3 — CID 102632745

IUPAC3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid
SMILESCN(CC(C(=O)O)c1ccccc1)C1CCCCC1O
InChIInChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-13(16(19)20)12-7-3-2-4-8-12/h2-4,7-8,13-15,18H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyPKSYJTVIELLUDR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.09
Rot. Bonds5

About 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid

3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid (PubChem CID 102632745) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid
PubChem CID102632745
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid
SMILESCN(CC(C(=O)O)c1ccccc1)C1CCCCC1O
InChIInChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-13(16(19)20)12-7-3-2-4-8-12/h2-4,7-8,13-15,18H,5-6,9-11H2,1H3,(H,19,20)
InChIKeyPKSYJTVIELLUDR-UHFFFAOYSA-N
XLogP2.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopentyl(methyl)amino]-2-phenylpropanoic acid
CID 55146888
N'-hydroxy-3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanimidamide
CID 102632415
3-[cyclopentyl(ethyl)amino]-2-phenylpropanoic acid
CID 63067063
3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
CID 79120845
2-[methyl(2-phenylsulfanylethyl)amino]cyclohexan-1-ol
CID 102636673
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
2-[2,2-difluoroethyl(methyl)amino]cyclohexan-1-ol
CID 115773222
trans-(1R,2R)-2-[2,2-difluoroethyl(methyl)amino]cyclohexan-1-ol
CID 104954609
3-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-phenylpropanoic acid
CID 64567098
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-phenylpropanoic acid
CID 64567705
2-cyano-N-(2-hydroxycyclohexyl)-N-methyl-2-phenylacetamide
CID 102632131
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
CID 63707876

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid (CID 102632745) is 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid is CN(CC(C(=O)O)c1ccccc1)C1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid?
The InChIKey is PKSYJTVIELLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-13(16(19)20)12-7-3-2-4-8-12/h2-4,7-8,13-15,18H,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid?
3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 102632745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).