2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid

C22H33N3O5 — CID 71048851

IUPAC2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
SMILESCc1cc(C[C@@H](O)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc(C)c1O
InChIInChI=1S/C22H33N3O5/c1-15-11-17(12-16(2)21(15)29)13-19(26)22(30)25-9-7-24(8-10-25)18-3-5-23(6-4-18)14-20(27)28/h11-12,18-19,26,29H,3-10,13-14H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyRAVAGIFBIKDYOL-LJQANCHMSA-N
MW419.52 g/mol
LogP0.61
Rot. Bonds6

About 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid

2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 71048851) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
PubChem CID71048851
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
SMILESCc1cc(C[C@@H](O)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc(C)c1O
InChIInChI=1S/C22H33N3O5/c1-15-11-17(12-16(2)21(15)29)13-19(26)22(30)25-9-7-24(8-10-25)18-3-5-23(6-4-18)14-20(27)28/h11-12,18-19,26,29H,3-10,13-14H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyRAVAGIFBIKDYOL-LJQANCHMSA-N
XLogP0.61
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid (CID 71048851) is 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid is Cc1cc(C[C@@H](O)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc(C)c1O.
What is the InChIKey of 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is RAVAGIFBIKDYOL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-15-11-17(12-16(2)21(15)29)13-19(26)22(30)25-9-7-24(8-10-25)18-3-5-23(6-4-18)14-20(27)28/h11-12,18-19,26,29H,3-10,13-14H2,1-2H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid?
2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 419.52 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-2-hydroxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 71048851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).