3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid

C26H25NO3 — CID 70613047

IUPAC3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C26H25NO3/c28-25(27-16-15-19-11-9-18(10-12-19)13-14-26(29)30)17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,27,28)(H,29,30)
InChIKeyLHPWDWAARDSLLA-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.57
Rot. Bonds8

About 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid

3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 70613047) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid
PubChem CID70613047
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C26H25NO3/c28-25(27-16-15-19-11-9-18(10-12-19)13-14-26(29)30)17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,27,28)(H,29,30)
InChIKeyLHPWDWAARDSLLA-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic 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 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid (CID 70613047) is 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is LHPWDWAARDSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c28-25(27-16-15-19-11-9-18(10-12-19)13-14-26(29)30)17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24H,13-17H2,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid?
3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 70613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).