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

C24H21NO8S — CID 75627337

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO8S/c26-21-10-9-14(12-22(21)34(30,31)32)11-20(23(27)28)25-24(29)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,26H,11,13H2,(H,25,29)(H,27,28)(H,30,31,32)
InChIKeyVFMYSOFCARCHKY-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.17
Rot. Bonds7

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid (PubChem CID 75627337) has the molecular formula C24H21NO8S and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid
PubChem CID75627337
Molecular FormulaC24H21NO8S
Molecular Weight483.50 g/mol
Exact Mass483.10
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO8S/c26-21-10-9-14(12-22(21)34(30,31)32)11-20(23(27)28)25-24(29)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,26H,11,13H2,(H,25,29)(H,27,28)(H,30,31,32)
InChIKeyVFMYSOFCARCHKY-UHFFFAOYSA-N
XLogP3.17
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
CID 175564084
CID 175564084
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid (CID 75627337) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid is O=C(NC(Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid?
The InChIKey is VFMYSOFCARCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO8S/c26-21-10-9-14(12-22(21)34(30,31)32)11-20(23(27)28)25-24(29)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,26H,11,13H2,(H,25,29)(H,27,28)(H,30,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid has a molecular weight of 483.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid is sourced from PubChem (CID 75627337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).