3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid

C33H44FN3O2 — CID 155179031

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
SMILESCCC(C)c1ccccc1CN(Cc1cc(C(CC(=O)O)c2ccc(NC)c(N)c2C)ccc1F)CC(C)C
InChIInChI=1S/C33H44FN3O2/c1-7-22(4)27-11-9-8-10-25(27)19-37(18-21(2)3)20-26-16-24(12-14-30(26)34)29(17-32(38)39)28-13-15-31(36-6)33(35)23(28)5/h8-16,21-22,29,36H,7,17-20,35H2,1-6H3,(H,38,39)
InChIKeyCLTSZAGIGKRXLW-UHFFFAOYSA-N
MW533.73 g/mol
LogP7.54
Rot. Bonds13

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid (PubChem CID 155179031) has the molecular formula C33H44FN3O2 and a molecular weight of 533.73 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
PubChem CID155179031
Molecular FormulaC33H44FN3O2
Molecular Weight533.73 g/mol
Exact Mass533.34
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
SMILESCCC(C)c1ccccc1CN(Cc1cc(C(CC(=O)O)c2ccc(NC)c(N)c2C)ccc1F)CC(C)C
InChIInChI=1S/C33H44FN3O2/c1-7-22(4)27-11-9-8-10-25(27)19-37(18-21(2)3)20-26-16-24(12-14-30(26)34)29(17-32(38)39)28-13-15-31(36-6)33(35)23(28)5/h8-16,21-22,29,36H,7,17-20,35H2,1-6H3,(H,38,39)
InChIKeyCLTSZAGIGKRXLW-UHFFFAOYSA-N
XLogP7.54
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid (CID 155179031) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid is CCC(C)c1ccccc1CN(Cc1cc(C(CC(=O)O)c2ccc(NC)c(N)c2C)ccc1F)CC(C)C.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid?
The InChIKey is CLTSZAGIGKRXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O2/c1-7-22(4)27-11-9-8-10-25(27)19-37(18-21(2)3)20-26-16-24(12-14-30(26)34)29(17-32(38)39)28-13-15-31(36-6)33(35)23(28)5/h8-16,21-22,29,36H,7,17-20,35H2,1-6H3,(H,38,39).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid has a molecular weight of 533.73 g/mol, XLogP of 7.54, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 155179031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).