2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid

C25H23NO4 — CID 3296415

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyZQWJZRLWGALBIQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.78
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid (PubChem CID 3296415) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid
PubChem CID3296415
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)
InChIKeyZQWJZRLWGALBIQ-UHFFFAOYSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid (CID 3296415) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid is CC(c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid?
The InChIKey is ZQWJZRLWGALBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylbutanoic acid is sourced from PubChem (CID 3296415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).