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35661-39-3 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38387
Molecular Formular: C18H17NO4
Molecular Mass: 311.33188
Monoisotopic Mass: 311.11575803
SMILES and InChIs

SMILES:
C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKey:
QWXZOFZKSQXPDC-NSHDSACASA-N

Cite this record

CBID:38387 http://www.chembase.cn/molecule-38387.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]amino}propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
N-Alpha-Fmoc-L-alanine
Fmoc-L-alanine
Fmoc-Ala-OH
Fmoc-Ala-OH
N-(9-Fluorenylmethoxycarbonyl)-L-alanine
N-α-FMOC-L-ALANINE
N-(9-Fluorenylmethoxycarbonyl)-L-alanine monohydrate
Fmoc-Ala-OH.H2O
N-Fmoc-L-alanine monohydrate
N-芴甲氧羰基-L-丙氨酸
Fmoc-L-丙氨酸
N-Fmoc-L-丙氨酸单水合物
CAS Number
35661-39-3
207291-76-7
EC Number
252-660-6
MDL Number
MFCD00037139
Beilstein Number
2225975
PubChem SID
24871215
24877820
161001694
PubChem CID
6364642

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2873689  LogD (pH = 7.4) -0.24262114 
Log P 3.0453172  Molar Refractivity 84.5771 cm3
Polarizability 33.993576 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.7422893 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-153 °C(lit.) expand Show data source
ca 130°C expand Show data source
Optical Rotation
[α]20/D -18°, c = 1 in DMF expand Show data source
[α]20/D -19±1°, c = 1% in DMF expand Show data source
-19 (c=1 in DMF) expand Show data source
Storage Condition
2-8°C 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
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
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
≥95.0% (T) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H17NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 531480 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 47616 external link
Other Notes
FMOC-protected amino acids are widely used in solid phase peptide synthesis1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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