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129460-09-9 molecular structure
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(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

ChemBase ID: 38424
Molecular Formular: C23H25NO6
Molecular Mass: 411.4477
Monoisotopic Mass: 411.16818753
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
Canonical SMILES:
O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKey:
FODJWPHPWBKDON-IBGZPJMESA-N

Cite this record

CBID:38424 http://www.chembase.cn/molecule-38424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
IUPAC Traditional name
(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
Synonyms
Fmoc-L-aspartic acid 4-tert-butyl ester
Fmoc-Asp(OtBu)-OH
N-Alpha-Fmoc-L-aspartic acid alpha-t-butyl ester
N-Alpha-Fmoc-L-aspartic acid beta-t-butyl ester
Fmoc-Asp(OtBu)-OH
(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
Fmoc-L-天冬氨酸 4-叔丁酯
CAS Number
129460-09-9
71989-14-5
EC Number
276-251-7
MDL Number
MFCD00065631
MFCD00037131
Beilstein Number
3635671
PubChem SID
24871217
161001731
PubChem CID
2724635

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7465017  H Acceptors
H Donor LogD (pH = 5.5) 1.8494807 
LogD (pH = 7.4) 0.31722215  Log P 3.603359 
Molar Refractivity 109.1872 cm3 Polarizability 43.973774 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150 °C (dec.) expand Show data source
150 - 152°C expand Show data source
Optical Rotation
[α]20/D -24±2°, c = 1% in DMF expand Show data source
Hydrophobicity(logP)
4.841 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C23H25NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47618 external link
Packaging
1, 10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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