2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid

C30H37NO2S — CID 24821758

IUPAC2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCC(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C30H37NO2S/c1-5-25(6-2)26-14-16-29(17-15-26)31(22(3)4)19-24-8-7-9-28(18-24)27-12-10-23(11-13-27)20-34-21-30(32)33/h7-18,22,25H,5-6,19-21H2,1-4H3,(H,32,33)
InChIKeyOJMJQHPRHAUGCS-UHFFFAOYSA-N
MW475.70 g/mol
LogP7.99
Rot. Bonds12

About 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid

2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 24821758) has the molecular formula C30H37NO2S and a molecular weight of 475.70 g/mol. Its IUPAC name is 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid
PubChem CID24821758
Molecular FormulaC30H37NO2S
Molecular Weight475.70 g/mol
Exact Mass475.25
IUPAC Name2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCC(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C30H37NO2S/c1-5-25(6-2)26-14-16-29(17-15-26)31(22(3)4)19-24-8-7-9-28(18-24)27-12-10-23(11-13-27)20-34-21-30(32)33/h7-18,22,25H,5-6,19-21H2,1-4H3,(H,32,33)
InChIKeyOJMJQHPRHAUGCS-UHFFFAOYSA-N
XLogP7.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]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-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid (CID 24821758) is 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCC(=O)O)cc3)c2)C(C)C)cc1.
What is the InChIKey of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is OJMJQHPRHAUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2S/c1-5-25(6-2)26-14-16-29(17-15-26)31(22(3)4)19-24-8-7-9-28(18-24)27-12-10-23(11-13-27)20-34-21-30(32)33/h7-18,22,25H,5-6,19-21H2,1-4H3,(H,32,33).
What are the key properties of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid?
2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 475.70 g/mol, XLogP of 7.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 24821758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).