2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid

C25H22N2O7 — CID 170882378

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
SMILESCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-14-10-15(23(28)22(11-14)27(32)33)12-21(24(29)30)26-25(31)34-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,20-21,28H,12-13H2,1H3,(H,26,31)(H,29,30)
InChIKeyDBWJJIOBDBLUMW-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.14
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid (PubChem CID 170882378) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
PubChem CID170882378
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
SMILESCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-14-10-15(23(28)22(11-14)27(32)33)12-21(24(29)30)26-25(31)34-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,20-21,28H,12-13H2,1H3,(H,26,31)(H,29,30)
InChIKeyDBWJJIOBDBLUMW-UHFFFAOYSA-N
XLogP4.14
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882805
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
CID 170882825
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid
CID 170882600

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid (CID 170882378) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid is Cc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid?
The InChIKey is DBWJJIOBDBLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-14-10-15(23(28)22(11-14)27(32)33)12-21(24(29)30)26-25(31)34-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,20-21,28H,12-13H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid has a molecular weight of 462.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 170882378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).