3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H25N3O4 — CID 103695854

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCn1nc(C)cc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25N3O4/c1-3-27-16(12-15(2)26-27)13-22(23(28)29)25-24(30)31-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-12,21-22H,3,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyJASJYSIRQMEYNM-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.75
Rot. Bonds7

About 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103695854) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103695854
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCn1nc(C)cc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H25N3O4/c1-3-27-16(12-15(2)26-27)13-22(23(28)29)25-24(30)31-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-12,21-22H,3,13-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyJASJYSIRQMEYNM-UHFFFAOYSA-N
XLogP3.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695855
3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103695854) is 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCn1nc(C)cc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JASJYSIRQMEYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-27-16(12-15(2)26-27)13-22(23(28)29)25-24(30)31-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-12,21-22H,3,13-14H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103695854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).