2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid

C23H29FN4O2 — CID 177174834

IUPAC2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CNCCCNc1cc(F)cc(C#N)c1N)c1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C23H29FN4O2/c1-15(16-6-4-7-18(10-16)23(2,3)22(29)30)14-27-8-5-9-28-20-12-19(24)11-17(13-25)21(20)26/h4,6-7,10-12,15,27-28H,5,8-9,14,26H2,1-3H3,(H,29,30)
InChIKeyFIECRODCSZAKAD-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.84
Rot. Bonds10

About 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 177174834) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID177174834
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CNCCCNc1cc(F)cc(C#N)c1N)c1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C23H29FN4O2/c1-15(16-6-4-7-18(10-16)23(2,3)22(29)30)14-27-8-5-9-28-20-12-19(24)11-17(13-25)21(20)26/h4,6-7,10-12,15,27-28H,5,8-9,14,26H2,1-3H3,(H,29,30)
InChIKeyFIECRODCSZAKAD-UHFFFAOYSA-N
XLogP3.84
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic 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-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid (CID 177174834) is 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid is CC(CNCCCNc1cc(F)cc(C#N)c1N)c1cccc(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is FIECRODCSZAKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-15(16-6-4-7-18(10-16)23(2,3)22(29)30)14-27-8-5-9-28-20-12-19(24)11-17(13-25)21(20)26/h4,6-7,10-12,15,27-28H,5,8-9,14,26H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid?
2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 412.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 177174834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).