3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H27N3O4 — CID 103695855

IUPAC3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n(CC)n1
InChIInChI=1S/C25H27N3O4/c1-3-16-13-17(28(4-2)27-16)14-23(24(29)30)26-25(31)32-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-13,22-23H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyAUXBNLHATBWSGI-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.00
Rot. Bonds8

About 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103695855) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103695855
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n(CC)n1
InChIInChI=1S/C25H27N3O4/c1-3-16-13-17(28(4-2)27-16)14-23(24(29)30)26-25(31)32-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-13,22-23H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyAUXBNLHATBWSGI-UHFFFAOYSA-N
XLogP4.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695854
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695899
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 103692631
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103695855) is 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n(CC)n1.
What is the InChIKey of 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is AUXBNLHATBWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-16-13-17(28(4-2)27-16)14-23(24(29)30)26-25(31)32-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-13,22-23H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103695855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).