3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid

C29H31NO3 — CID 138632241

IUPAC3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid
SMILESCc1cc(CNCCCC(O)CC(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H31NO3/c1-21-18-23(20-30-17-7-11-27(31)19-29(32)33)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-14,18,27,30-31H,7,11,17,19-20H2,1-2H3,(H,32,33)
InChIKeyUPNKLPPPKUVQSX-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.08
Rot. Bonds9

About 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid

3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid (PubChem CID 138632241) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid
PubChem CID138632241
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid
SMILESCc1cc(CNCCCC(O)CC(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H31NO3/c1-21-18-23(20-30-17-7-11-27(31)19-29(32)33)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-14,18,27,30-31H,7,11,17,19-20H2,1-2H3,(H,32,33)
InChIKeyUPNKLPPPKUVQSX-UHFFFAOYSA-N
XLogP5.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-Fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606838
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138632273
(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138632886
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 147007724
3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 149701797
3-Hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606914
Methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
CID 138632496
6-(Naphthalen-2-ylmethylamino)hexanoic acid
CID 9970417
3-[3-[[(4-Phenylphenyl)methylamino]methyl]phenyl]propanoic acid
CID 18376215
3-[2-[3-ethyl-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-methylphenyl]propanoic acid
CID 59162076
4-[(2,6-Dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid
CID 59994992

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid?
The IUPAC name of 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid (CID 138632241) is 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid.
What is the SMILES notation for 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid?
The canonical SMILES for 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid is Cc1cc(CNCCCC(O)CC(=O)O)ccc1C#Cc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid?
The InChIKey is UPNKLPPPKUVQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-21-18-23(20-30-17-7-11-27(31)19-29(32)33)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26/h3-6,8-10,12-14,18,27,30-31H,7,11,17,19-20H2,1-2H3,(H,32,33).
What are the key properties of 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid?
3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 138632241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).