Home > Compound List > Compound details
270263-04-2 molecular structure
click picture or here to close

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid

ChemBase ID: 38632
Molecular Formular: C21H21NO4
Molecular Mass: 351.39574
Monoisotopic Mass: 351.14705816
SMILES and InChIs

SMILES:
C(=C)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
C=CC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C21H21NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h2-6,8-11,14,19H,1,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKey:
SVCMPCVPSYAVJO-AWEZNQCLSA-N

Cite this record

CBID:38632 http://www.chembase.cn/molecule-38632.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-enoic acid
Synonyms
Fmoc-(S)-3-amino-5-hexenoic acid
Fmoc-4-vinyl-L-β-homoalanine
(S)-3-(Fmoc-amino)-5-hexenoic acid
Fmoc-4-乙烯基-L-β-高丙氨酸
(S)-3-(Fmoc-氨基)-5-己烯酸
CAS Number
270263-04-2
MDL Number
MFCD01861088
PubChem SID
161001939
24886844
PubChem CID
2761692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 39.281796 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.330818  H Acceptors
H Donor LogD (pH = 5.5) 2.5974882 
LogD (pH = 7.4) 0.8529007  Log P 3.7932436 
Molar Refractivity 98.3705 cm3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥95.0% expand Show data source
Empirical Formula (Hill Notation)
C21H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 75561 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle