2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid

C26H34N2O4 — CID 57340771

IUPAC2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
SMILESCC1CN(CCC(=O)N(C)C(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C26H34N2O4/c1-19-18-28(15-13-26(19,2)21-10-7-11-22(29)17-21)14-12-24(30)27(3)23(25(31)32)16-20-8-5-4-6-9-20/h4-11,17,19,23,29H,12-16,18H2,1-3H3,(H,31,32)
InChIKeyGCCTWQYTTRNIIF-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid

2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid (PubChem CID 57340771) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
PubChem CID57340771
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
SMILESCC1CN(CCC(=O)N(C)C(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C26H34N2O4/c1-19-18-28(15-13-26(19,2)21-10-7-11-22(29)17-21)14-12-24(30)27(3)23(25(31)32)16-20-8-5-4-6-9-20/h4-11,17,19,23,29H,12-16,18H2,1-3H3,(H,31,32)
InChIKeyGCCTWQYTTRNIIF-UHFFFAOYSA-N
XLogP3.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 67794785
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
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-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
CID 50943207
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
2-[[2-benzyl-1-hydroxy-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propyl]amino]-N,N-dimethylacetamide
CID 67690617

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid (CID 57340771) is 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid is CC1CN(CCC(=O)N(C)C(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1.
What is the InChIKey of 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is GCCTWQYTTRNIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19-18-28(15-13-26(19,2)21-10-7-11-22(29)17-21)14-12-24(30)27(3)23(25(31)32)16-20-8-5-4-6-9-20/h4-11,17,19,23,29H,12-16,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid?
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 438.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 57340771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).