2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid

C27H23N5O4 — CID 74223802

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
SMILESCc1nnc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1
InChIInChI=1S/C27H23N5O4/c1-16-29-31-25(32-30-16)18-12-10-17(11-13-18)14-24(26(33)34)28-27(35)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-15H2,1H3,(H,28,35)(H,33,34)
InChIKeyFILHSEPQXVTUNN-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.78
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid (PubChem CID 74223802) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
PubChem CID74223802
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
SMILESCc1nnc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1
InChIInChI=1S/C27H23N5O4/c1-16-29-31-25(32-30-16)18-12-10-17(11-13-18)14-24(26(33)34)28-27(35)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-15H2,1H3,(H,28,35)(H,33,34)
InChIKeyFILHSEPQXVTUNN-UHFFFAOYSA-N
XLogP3.78
TPSA127.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
CID 74223024
(2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71628820
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
CID 175564084
CID 175564084
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid (CID 74223802) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid is Cc1nnc(-c2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)nn1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid?
The InChIKey is FILHSEPQXVTUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-16-29-31-25(32-30-16)18-12-10-17(11-13-18)14-24(26(33)34)28-27(35)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-15H2,1H3,(H,28,35)(H,33,34).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 74223802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).