(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid

C26H35NO3 — CID 163615683

IUPAC(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
SMILESC[C@H]1CN(C[C@](C)(C(=O)O)[C@@H](C)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C26H35NO3/c1-19(15-21-9-6-5-7-10-21)26(4,24(29)30)18-27-14-13-25(3,20(2)17-27)22-11-8-12-23(28)16-22/h5-12,16,19-20,28H,13-15,17-18H2,1-4H3,(H,29,30)/t19-,20-,25+,26-/m0/s1
InChIKeyHJUXCPXFFZLOPG-GLDZPFRISA-N
MW409.57 g/mol
LogP4.96
Rot. Bonds7

About (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid

(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid (PubChem CID 163615683) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
PubChem CID163615683
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
SMILESC[C@H]1CN(C[C@](C)(C(=O)O)[C@@H](C)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C26H35NO3/c1-19(15-21-9-6-5-7-10-21)26(4,24(29)30)18-27-14-13-25(3,20(2)17-27)22-11-8-12-23(28)16-22/h5-12,16,19-20,28H,13-15,17-18H2,1-4H3,(H,29,30)/t19-,20-,25+,26-/m0/s1
InChIKeyHJUXCPXFFZLOPG-GLDZPFRISA-N
XLogP4.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
propan-2-yl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10205240
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid?
The IUPAC name of (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid (CID 163615683) is (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid?
The canonical SMILES for (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid is C[C@H]1CN(C[C@](C)(C(=O)O)[C@@H](C)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid?
The InChIKey is HJUXCPXFFZLOPG-GLDZPFRISA-N. The full InChI is InChI=1S/C26H35NO3/c1-19(15-21-9-6-5-7-10-21)26(4,24(29)30)18-27-14-13-25(3,20(2)17-27)22-11-8-12-23(28)16-22/h5-12,16,19-20,28H,13-15,17-18H2,1-4H3,(H,29,30)/t19-,20-,25+,26-/m0/s1.
What are the key properties of (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid?
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid has a molecular weight of 409.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid is sourced from PubChem (CID 163615683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).