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

C31H39NO2S — CID 24821757

IUPAC2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSC(C)C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H39NO2S/c1-6-26(7-2)27-15-17-30(18-16-27)32(22(3)4)20-25-9-8-10-29(19-25)28-13-11-24(12-14-28)21-35-23(5)31(33)34/h8-19,22-23,26H,6-7,20-21H2,1-5H3,(H,33,34)
InChIKeyZTMXXLVRSAFZGH-UHFFFAOYSA-N
MW489.73 g/mol
LogP8.38
Rot. Bonds12

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

2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 24821757) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID24821757
Molecular FormulaC31H39NO2S
Molecular Weight489.73 g/mol
Exact Mass489.27
IUPAC Name2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSC(C)C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H39NO2S/c1-6-26(7-2)27-15-17-30(18-16-27)32(22(3)4)20-25-9-8-10-29(19-25)28-13-11-24(12-14-28)21-35-23(5)31(33)34/h8-19,22-23,26H,6-7,20-21H2,1-5H3,(H,33,34)
InChIKeyZTMXXLVRSAFZGH-UHFFFAOYSA-N
XLogP8.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (CID 24821757) is 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSC(C)C(=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]propanoic acid?
The InChIKey is ZTMXXLVRSAFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-6-26(7-2)27-15-17-30(18-16-27)32(22(3)4)20-25-9-8-10-29(19-25)28-13-11-24(12-14-28)21-35-23(5)31(33)34/h8-19,22-23,26H,6-7,20-21H2,1-5H3,(H,33,34).
What are the key properties of 2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 489.73 g/mol, XLogP of 8.38, 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]propanoic acid is sourced from PubChem (CID 24821757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).