3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid

C26H35F2NO2 — CID 125469233

IUPAC3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](CCCCCCCNCCC(=O)O)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C26H35F2NO2/c1-19-9-10-21(14-20(19)2)15-22(23-16-24(27)18-25(28)17-23)8-6-4-3-5-7-12-29-13-11-26(30)31/h9-10,14,16-18,22,29H,3-8,11-13,15H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyFACLNSVDXZWJOI-QFIPXVFZSA-N
MW431.57 g/mol
LogP6.31
Rot. Bonds14

About 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid

3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid (PubChem CID 125469233) has the molecular formula C26H35F2NO2 and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
PubChem CID125469233
Molecular FormulaC26H35F2NO2
Molecular Weight431.57 g/mol
Exact Mass431.26
IUPAC Name3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](CCCCCCCNCCC(=O)O)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C26H35F2NO2/c1-19-9-10-21(14-20(19)2)15-22(23-16-24(27)18-25(28)17-23)8-6-4-3-5-7-12-29-13-11-26(30)31/h9-10,14,16-18,22,29H,3-8,11-13,15H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyFACLNSVDXZWJOI-QFIPXVFZSA-N
XLogP6.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
CID 157410806
4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
CID 125464909
1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 90659696
3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
CID 67962043
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
CID 125489500
3-(12-methyltridecylamino)propanoic acid
CID 168911693
2-[2-(3,4-dimethylphenyl)ethylamino]acetic acid
CID 67679767
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396021
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid?
The IUPAC name of 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid (CID 125469233) is 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid is Cc1ccc(C[C@H](CCCCCCCNCCC(=O)O)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid?
The InChIKey is FACLNSVDXZWJOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35F2NO2/c1-19-9-10-21(14-20(19)2)15-22(23-16-24(27)18-25(28)17-23)8-6-4-3-5-7-12-29-13-11-26(30)31/h9-10,14,16-18,22,29H,3-8,11-13,15H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid?
3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid has a molecular weight of 431.57 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid is sourced from PubChem (CID 125469233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).