3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21N3O4 — CID 165479487

IUPAC3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cn1cnc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/c29-24(30)22(13-28-15-26-21-11-5-6-12-23(21)28)27-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-12,15,20,22H,13-14H2,(H,27,31)(H,29,30)
InChIKeyMCPWAXBFHBVYTR-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.03
Rot. Bonds6

About 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 165479487) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID165479487
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cn1cnc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/c29-24(30)22(13-28-15-26-21-11-5-6-12-23(21)28)27-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-12,15,20,22H,13-14H2,(H,27,31)(H,29,30)
InChIKeyMCPWAXBFHBVYTR-UHFFFAOYSA-N
XLogP4.03
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-imidazol-1-ylpropanoic acid
CID 91872875
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
CID 146013808
3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165497144
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 165479487) is 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cn1cnc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MCPWAXBFHBVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-24(30)22(13-28-15-26-21-11-5-6-12-23(21)28)27-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-12,15,20,22H,13-14H2,(H,27,31)(H,29,30).
What are the key properties of 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 165479487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).