3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid

C23H31NO3S — CID 11553138

IUPAC3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CCC(=O)O)cc2)cs1
InChIInChI=1S/C23H31NO3S/c1-3-4-5-6-7-8-22(25)24(2)16-21-15-20(17-28-21)19-12-9-18(10-13-19)11-14-23(26)27/h9-10,12-13,15,17H,3-8,11,14,16H2,1-2H3,(H,26,27)
InChIKeyQZZYZVJCYGXUNT-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.75
Rot. Bonds12

About 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid

3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 11553138) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
PubChem CID11553138
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CCC(=O)O)cc2)cs1
InChIInChI=1S/C23H31NO3S/c1-3-4-5-6-7-8-22(25)24(2)16-21-15-20(17-28-21)19-12-9-18(10-13-19)11-14-23(26)27/h9-10,12-13,15,17H,3-8,11,14,16H2,1-2H3,(H,26,27)
InChIKeyQZZYZVJCYGXUNT-UHFFFAOYSA-N
XLogP5.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
CID 67147844
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11568347
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
(E)-3-[4-[2-methyl-5-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]prop-2-enoic acid
CID 11567690

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid (CID 11553138) is 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cc(-c2ccc(CCC(=O)O)cc2)cs1.
What is the InChIKey of 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
The InChIKey is QZZYZVJCYGXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-3-4-5-6-7-8-22(25)24(2)16-21-15-20(17-28-21)19-12-9-18(10-13-19)11-14-23(26)27/h9-10,12-13,15,17H,3-8,11,14,16H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid?
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 401.57 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11553138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).