2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid

C26H24N2O7 — CID 170882825

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O
InChIInChI=1S/C26H24N2O7/c1-14-11-23(28(33)34)15(2)20(24(14)29)12-22(25(30)31)27-26(32)35-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-11,21-22,29H,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyHXRREGROHWFXBG-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.45
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid (PubChem CID 170882825) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
PubChem CID170882825
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(C)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O
InChIInChI=1S/C26H24N2O7/c1-14-11-23(28(33)34)15(2)20(24(14)29)12-22(25(30)31)27-26(32)35-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-11,21-22,29H,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyHXRREGROHWFXBG-UHFFFAOYSA-N
XLogP4.45
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.45
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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882241
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-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid (CID 170882825) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid is Cc1cc([N+](=O)[O-])c(C)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid?
The InChIKey is HXRREGROHWFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-14-11-23(28(33)34)15(2)20(24(14)29)12-22(25(30)31)27-26(32)35-13-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-11,21-22,29H,12-13H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 4.45, 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-3,6-dimethyl-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 170882825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).