[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate

C24H20NO8S- — CID 171158588

IUPAC[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
SMILESO=C(NC(Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO8S/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31)/p-1
InChIKeyCXMQJJASTSGJCK-UHFFFAOYSA-M
MW482.49 g/mol
LogP3.06
Rot. Bonds8

About [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate

[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate (PubChem CID 171158588) has the molecular formula C24H20NO8S- and a molecular weight of 482.49 g/mol. Its IUPAC name is [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate.

Molecular Properties

Compound Name[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
PubChem CID171158588
Molecular FormulaC24H20NO8S-
Molecular Weight482.49 g/mol
Exact Mass482.09
IUPAC Name[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
SMILESO=C(NC(Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO8S/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31)/p-1
InChIKeyCXMQJJASTSGJCK-UHFFFAOYSA-M
XLogP3.06
TPSA142.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate?
The IUPAC name of [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate (CID 171158588) is [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate.
What is the SMILES notation for [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate?
The canonical SMILES for [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate is O=C(NC(Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate?
The InChIKey is CXMQJJASTSGJCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21NO8S/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31)/p-1.
What are the key properties of [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate?
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate has a molecular weight of 482.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate is sourced from PubChem (CID 171158588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).