3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H30N2O5 — CID 170881562

IUPAC3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(CN2CCCCC2)c1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(26)21-16(18(24)25)12-14-7-8-17(23)15(11-14)13-22-9-5-4-6-10-22/h7-8,11,16,23H,4-6,9-10,12-13H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyNXEUKOISQOIMJJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.90
Rot. Bonds6

About 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881562) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881562
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(CN2CCCCC2)c1)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(26)21-16(18(24)25)12-14-7-8-17(23)15(11-14)13-22-9-5-4-6-10-22/h7-8,11,16,23H,4-6,9-10,12-13H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyNXEUKOISQOIMJJ-UHFFFAOYSA-N
XLogP2.90
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881562) is 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(O)c(CN2CCCCC2)c1)C(=O)O.
What is the InChIKey of 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NXEUKOISQOIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-19(26)21-16(18(24)25)12-14-7-8-17(23)15(11-14)13-22-9-5-4-6-10-22/h7-8,11,16,23H,4-6,9-10,12-13H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).