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130309-35-2 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

ChemBase ID: 38651
Molecular Formular: C22H19NO4S
Molecular Mass: 393.45556
Monoisotopic Mass: 393.10347909
SMILES and InChIs

SMILES:
[C@H](Cc1cccs1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1cccs1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey:
PXBMQFMUHRNKTG-FQEVSTJZSA-N

Cite this record

CBID:38651 http://www.chembase.cn/molecule-38651.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}-3-(thiophen-2-yl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
Synonyms
3-Thien-2-yl-D-alanine, N-FMOC protected
Fmoc-Thi-OH
(S)-2-(Fmoc-amino)-3-(2-thienyl)propionic acid
Fmoc-3-(2-thienyl)-L-alanine
Fmoc-β-(2-thienyl)-Ala-OH
(S)-2-(芴甲氧羰基氨基)-3-(2-噻吩基)丙酸
Fmoc-L-3-(2-噻吩)丙氨酸
Fmoc-β-(2-噻吩)-Ala-OH
CAS Number
130309-35-2
201532-42-5
MDL Number
MFCD00065677
MFCD00065676
PubChem SID
161001958
PubChem CID
7017916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7017916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 4.614525  Molar Refractivity 106.1964 cm3
Polarizability 42.238213 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.2070184  H Acceptors
H Donor LogD (pH = 5.5) 3.3024793 
LogD (pH = 7.4) 1.5858558 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C22H19NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670898 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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