2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid

C25H22INO5 — CID 170882455

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
SMILESCc1cc(I)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O
InChIInChI=1S/C25H22INO5/c1-14-10-16(26)11-15(23(14)28)12-22(24(29)30)27-25(31)32-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,21-22,28H,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyVPAYMPRQOBUZKZ-UHFFFAOYSA-N
MW543.36 g/mol
LogP4.84
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid (PubChem CID 170882455) has the molecular formula C25H22INO5 and a molecular weight of 543.36 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
PubChem CID170882455
Molecular FormulaC25H22INO5
Molecular Weight543.36 g/mol
Exact Mass543.05
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
SMILESCc1cc(I)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O
InChIInChI=1S/C25H22INO5/c1-14-10-16(26)11-15(23(14)28)12-22(24(29)30)27-25(31)32-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,21-22,28H,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyVPAYMPRQOBUZKZ-UHFFFAOYSA-N
XLogP4.84
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882811
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
3-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882805

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid (CID 170882455) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid is Cc1cc(I)cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid?
The InChIKey is VPAYMPRQOBUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22INO5/c1-14-10-16(26)11-15(23(14)28)12-22(24(29)30)27-25(31)32-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,21-22,28H,12-13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid has a molecular weight of 543.36 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid is sourced from PubChem (CID 170882455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).