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201531-77-3 molecular structure
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(2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid

ChemBase ID: 38908
Molecular Formular: C23H26N2O5S
Molecular Mass: 442.52794
Monoisotopic Mass: 442.15624294
SMILES and InChIs

SMILES:
[C@@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
CC(=O)NCSC([C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
InChI:
InChI=1S/C23H26N2O5S/c1-14(26)24-13-31-23(2,3)20(21(27)28)25-22(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t20-/m0/s1
InChIKey:
HJXCJYNKTHOYRD-FQEVSTJZSA-N

Cite this record

CBID:38908 http://www.chembase.cn/molecule-38908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
IUPAC Traditional name
(2S)-3-[(acetamidomethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
Synonyms
Fmoc-S-acetamidomethyl-D-penicillamine
CAS Number
201531-77-3
MDL Number
MFCD00151934
PubChem SID
161002215
PubChem CID
46737383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46737383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.780857  H Acceptors
H Donor LogD (pH = 5.5) 1.0729121 
LogD (pH = 7.4) -0.47746927  Log P 2.7936015 
Molar Refractivity 118.4933 cm3 Polarizability 47.48432 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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