2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid

C23H31NO3S — CID 141111331

IUPAC2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C(C)C(=O)O)cc2)s1
InChIInChI=1S/C23H31NO3S/c1-4-5-6-7-8-9-22(25)24(3)16-20-14-15-21(28-20)19-12-10-18(11-13-19)17(2)23(26)27/h10-15,17H,4-9,16H2,1-3H3,(H,26,27)
InChIKeyAYTPOIZGVLLHJR-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.92
Rot. Bonds11

About 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid

2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 141111331) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
PubChem CID141111331
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C(C)C(=O)O)cc2)s1
InChIInChI=1S/C23H31NO3S/c1-4-5-6-7-8-9-22(25)24(3)16-20-14-15-21(28-20)19-12-10-18(11-13-19)17(2)23(26)27/h10-15,17H,4-9,16H2,1-3H3,(H,26,27)
InChIKeyAYTPOIZGVLLHJR-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.92
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

N-methyl-N-[[3-(5-prop-2-enylthiophen-2-yl)phenyl]methyl]octanamide
CID 141146367
2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122047013
7-amino-N-methyl-N-[(5-methylthiophen-2-yl)methyl]heptanamide;hydrochloride
CID 119773733
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid (CID 141111331) is 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1ccc(-c2ccc(C(C)C(=O)O)cc2)s1.
What is the InChIKey of 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is AYTPOIZGVLLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-4-5-6-7-8-9-22(25)24(3)16-20-14-15-21(28-20)19-12-10-18(11-13-19)17(2)23(26)27/h10-15,17H,4-9,16H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid?
2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 401.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 141111331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).