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369402-98-2 molecular structure
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2-(1,1-dioxo-1λ6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

ChemBase ID: 813178
Molecular Formular: C22H23NO6S
Molecular Mass: 429.48612
Monoisotopic Mass: 429.12460846
SMILES and InChIs

SMILES:
C(C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)C1CCS(=O)(=O)CC1
Canonical SMILES:
O=C(NC(C1CCS(=O)(=O)CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H23NO6S/c24-21(25)20(14-9-11-30(27,28)12-10-14)23-22(26)29-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
InChIKey:
CFGFSMGWGYVIDH-UHFFFAOYSA-N

Cite this record

CBID:813178 http://www.chembase.cn/molecule-813178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,1-dioxo-1λ6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
IUPAC Traditional name
(1,1-dioxo-1λ6-thian-4-yl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
Synonyms
(1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]ACETIC ACID
CAS Number
369402-98-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34222 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34222 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4655871  H Acceptors
H Donor LogD (pH = 5.5) -0.035579987 
LogD (pH = 7.4) -1.396227  Log P 1.9891533 
Molar Refractivity 110.4765 cm3 Polarizability 44.82449 Å3
Polar Surface Area 109.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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