3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H20N2O8 — CID 170881779

IUPAC3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20N2O8/c27-21-10-13(20(26(32)33)11-22(21)28)9-19(23(29)30)25-24(31)34-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,18-19,27-28H,9,12H2,(H,25,31)(H,29,30)
InChIKeyAWKXLQHPIXYYDQ-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.54
Rot. Bonds7

About 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170881779) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170881779
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20N2O8/c27-21-10-13(20(26(32)33)11-22(21)28)9-19(23(29)30)25-24(31)34-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,18-19,27-28H,9,12H2,(H,25,31)(H,29,30)
InChIKeyAWKXLQHPIXYYDQ-UHFFFAOYSA-N
XLogP3.54
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882241
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
CID 170882825
3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882805
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 170882262
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170881779) is 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is AWKXLQHPIXYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8/c27-21-10-13(20(26(32)33)11-22(21)28)9-19(23(29)30)25-24(31)34-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10-11,18-19,27-28H,9,12H2,(H,25,31)(H,29,30).
What are the key properties of 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 464.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170881779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).