4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C27H26ClNO5S — CID 113236041

IUPAC4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCSCCOc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26ClNO5S/c28-23-11-5-6-12-25(23)33-14-16-35-15-13-24(26(30)31)29-27(32)34-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,22,24H,13-17H2,(H,29,32)(H,30,31)
InChIKeyIEWRPOSWBYHQOR-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.83
Rot. Bonds11

About 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 113236041) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID113236041
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCSCCOc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26ClNO5S/c28-23-11-5-6-12-25(23)33-14-16-35-15-13-24(26(30)31)29-27(32)34-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,22,24H,13-17H2,(H,29,32)(H,30,31)
InChIKeyIEWRPOSWBYHQOR-UHFFFAOYSA-N
XLogP5.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 154607537
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 113236041) is 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(NC(CCSCCOc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is IEWRPOSWBYHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c28-23-11-5-6-12-25(23)33-14-16-35-15-13-24(26(30)31)29-27(32)34-17-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,22,24H,13-17H2,(H,29,32)(H,30,31).
What are the key properties of 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 512.03 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 113236041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).