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

C31H39NO2S — CID 24821756

IUPAC3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCCC(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H39NO2S/c1-5-26(6-2)27-14-16-30(17-15-27)32(23(3)4)21-25-8-7-9-29(20-25)28-12-10-24(11-13-28)22-35-19-18-31(33)34/h7-17,20,23,26H,5-6,18-19,21-22H2,1-4H3,(H,33,34)
InChIKeyGWQOPKYWSJKBNG-UHFFFAOYSA-N
MW489.73 g/mol
LogP8.38
Rot. Bonds13

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

3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 24821756) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID24821756
Molecular FormulaC31H39NO2S
Molecular Weight489.73 g/mol
Exact Mass489.27
IUPAC Name3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCCC(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H39NO2S/c1-5-26(6-2)27-14-16-30(17-15-27)32(23(3)4)21-25-8-7-9-29(20-25)28-12-10-24(11-13-28)22-35-19-18-31(33)34/h7-17,20,23,26H,5-6,18-19,21-22H2,1-4H3,(H,33,34)
InChIKeyGWQOPKYWSJKBNG-UHFFFAOYSA-N
XLogP8.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (CID 24821756) is 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(CSCCC(=O)O)cc3)c2)C(C)C)cc1.
What is the InChIKey of 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is GWQOPKYWSJKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-5-26(6-2)27-14-16-30(17-15-27)32(23(3)4)21-25-8-7-9-29(20-25)28-12-10-24(11-13-28)22-35-19-18-31(33)34/h7-17,20,23,26H,5-6,18-19,21-22H2,1-4H3,(H,33,34).
What are the key properties of 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?
3-[[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, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 24821756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).