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84000-11-3 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid

ChemBase ID: 39556
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
N([C@@H](C(C)C)C(=O)O)(C)C(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
CC([C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O)C
InChI:
InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKey:
YCXXXPZNQXXRIG-IBGZPJMESA-N

Cite this record

CBID:39556 http://www.chembase.cn/molecule-39556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
Synonyms
Fmoc-Nalpha-methyl-L-valine
Fmoc-N-methyl-L-valine
Fmoc-N-Me-Val-OH
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acid
Fmoc-N-甲基-L-缬氨酸
CAS Number
84000-11-3
MDL Number
MFCD00153395
Beilstein Number
4560212
PubChem SID
161002863
24871197
PubChem CID
978328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 978328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.904848  H Acceptors
H Donor LogD (pH = 5.5) 2.5554657 
LogD (pH = 7.4) 0.9454086  Log P 4.1564884 
Molar Refractivity 98.4694 cm3 Polarizability 39.52138 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-190 °C expand Show data source
Optical Rotation
[α]20/D -68.0±3°, c = 1% in DMF expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, HPLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C21H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47599 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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