2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid

C32H37NO4 — CID 97303963

IUPAC2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC([C@@H](c3ccccc3)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C32H37NO4/c1-32(2,31(36)37)27-14-10-23(11-15-27)29(35)9-6-20-33-21-18-26(19-22-33)30(24-7-4-3-5-8-24)25-12-16-28(34)17-13-25/h3-5,7-8,10-17,26,30,34H,6,9,18-22H2,1-2H3,(H,36,37)/t30-/m0/s1
InChIKeyXQCMRFZRWWQASZ-PMERELPUSA-N
MW499.65 g/mol
LogP6.26
Rot. Bonds10

About 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid

2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid (PubChem CID 97303963) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
PubChem CID97303963
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC([C@@H](c3ccccc3)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C32H37NO4/c1-32(2,31(36)37)27-14-10-23(11-15-27)29(35)9-6-20-33-21-18-26(19-22-33)30(24-7-4-3-5-8-24)25-12-16-28(34)17-13-25/h3-5,7-8,10-17,26,30,34H,6,9,18-22H2,1-2H3,(H,36,37)/t30-/m0/s1
InChIKeyXQCMRFZRWWQASZ-PMERELPUSA-N
XLogP6.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
CID 139808124
2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 150630475
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-phenylacetonitrile
CID 67761395
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-ol;4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-one
CID 157213890
2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 71061836
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;yttrium
CID 169429870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid (CID 97303963) is 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC([C@@H](c3ccccc3)c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The InChIKey is XQCMRFZRWWQASZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H37NO4/c1-32(2,31(36)37)27-14-10-23(11-15-27)29(35)9-6-20-33-21-18-26(19-22-33)30(24-7-4-3-5-8-24)25-12-16-28(34)17-13-25/h3-5,7-8,10-17,26,30,34H,6,9,18-22H2,1-2H3,(H,36,37)/t30-/m0/s1.
What are the key properties of 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid has a molecular weight of 499.65 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 97303963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).