2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid

C24H20INO5 — CID 139034401

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1I)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20INO5/c25-21-12-15(27)10-9-14(21)11-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22,27H,11,13H2,(H,26,30)(H,28,29)
InChIKeyUAVWFAFIRLEPJJ-UHFFFAOYSA-N
MW529.33 g/mol
LogP4.53
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid (PubChem CID 139034401) has the molecular formula C24H20INO5 and a molecular weight of 529.33 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
PubChem CID139034401
Molecular FormulaC24H20INO5
Molecular Weight529.33 g/mol
Exact Mass529.04
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1I)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20INO5/c25-21-12-15(27)10-9-14(21)11-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22,27H,11,13H2,(H,26,30)(H,28,29)
InChIKeyUAVWFAFIRLEPJJ-UHFFFAOYSA-N
XLogP4.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 54.53
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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
CID 74765178
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid (CID 139034401) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1I)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid?
The InChIKey is UAVWFAFIRLEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20INO5/c25-21-12-15(27)10-9-14(21)11-22(23(28)29)26-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22,27H,11,13H2,(H,26,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid has a molecular weight of 529.33 g/mol, XLogP of 4.53, 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-(4-hydroxy-2-iodophenyl)propanoic acid is sourced from PubChem (CID 139034401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).