2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

C29H34N2O3S — CID 152763415

IUPAC2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCN(C(=O)Nc1cccc(Sc2cccc(CC(=O)O)c2)c1)C(C)c1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-3-4-5-9-18-31(22(2)24-13-7-6-8-14-24)29(34)30-25-15-11-17-27(21-25)35-26-16-10-12-23(19-26)20-28(32)33/h6-8,10-17,19,21-22H,3-5,9,18,20H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOTJJXAGMNOHCRL-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.64
Rot. Bonds12

About 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 152763415) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID152763415
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCCCN(C(=O)Nc1cccc(Sc2cccc(CC(=O)O)c2)c1)C(C)c1ccccc1
InChIInChI=1S/C29H34N2O3S/c1-3-4-5-9-18-31(22(2)24-13-7-6-8-14-24)29(34)30-25-15-11-17-27(21-25)35-26-16-10-12-23(19-26)20-28(32)33/h6-8,10-17,19,21-22H,3-5,9,18,20H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOTJJXAGMNOHCRL-UHFFFAOYSA-N
XLogP7.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (CID 152763415) is 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is CCCCCCN(C(=O)Nc1cccc(Sc2cccc(CC(=O)O)c2)c1)C(C)c1ccccc1.
What is the InChIKey of 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is OTJJXAGMNOHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-3-4-5-9-18-31(22(2)24-13-7-6-8-14-24)29(34)30-25-15-11-17-27(21-25)35-26-16-10-12-23(19-26)20-28(32)33/h6-8,10-17,19,21-22H,3-5,9,18,20H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 490.67 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[hexyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 152763415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).