3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H26N4O4 — CID 165497144

IUPAC3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)c1ncn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1
InChIInChI=1S/C24H26N4O4/c1-24(2,3)22-25-14-28(27-22)12-20(21(29)30)26-23(31)32-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyJYKAVJUSKNSBRG-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.57
Rot. Bonds6

About 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 165497144) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID165497144
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)c1ncn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1
InChIInChI=1S/C24H26N4O4/c1-24(2,3)22-25-14-28(27-22)12-20(21(29)30)26-23(31)32-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyJYKAVJUSKNSBRG-UHFFFAOYSA-N
XLogP3.57
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-imidazol-1-ylpropanoic acid
CID 91872875
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 165497144) is 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)c1ncn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JYKAVJUSKNSBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24(2,3)22-25-14-28(27-22)12-20(21(29)30)26-23(31)32-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 165497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).