3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid

C24H21NO4 — CID 2755932

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C24H21NO4/c26-23(27)14-11-16-9-12-17(13-10-16)25-24(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22H,11,14-15H2,(H,25,28)(H,26,27)
InChIKeyKPJLWYDRVBUVDL-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.06
Rot. Bonds6

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid (PubChem CID 2755932) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid
PubChem CID2755932
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C24H21NO4/c26-23(27)14-11-16-9-12-17(13-10-16)25-24(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22H,11,14-15H2,(H,25,28)(H,26,27)
InChIKeyKPJLWYDRVBUVDL-UHFFFAOYSA-N
XLogP5.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid (CID 2755932) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid?
The InChIKey is KPJLWYDRVBUVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c26-23(27)14-11-16-9-12-17(13-10-16)25-24(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22H,11,14-15H2,(H,25,28)(H,26,27).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 2755932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).