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270596-48-0 molecular structure
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(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-ynoic acid

ChemBase ID: 38633
Molecular Formular: C21H19NO4
Molecular Mass: 349.37986
Monoisotopic Mass: 349.13140809
SMILES and InChIs

SMILES:
C([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#C
Canonical SMILES:
C#CC[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
InChI:
InChI=1S/C21H19NO4/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/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKey:
ALHPEVGGGAQSCG-AWEZNQCLSA-N

Cite this record

CBID:38633 http://www.chembase.cn/molecule-38633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-ynoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hex-5-ynoic acid
Synonyms
Fmoc-(S)-3-amino-5-hexynoic acid
CAS Number
270596-48-0
MDL Number
MFCD01861008
PubChem SID
161001940
PubChem CID
2761703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2761703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1665945  H Acceptors
H Donor LogD (pH = 5.5) 1.9397268 
LogD (pH = 7.4) 0.23417138  Log P 3.290077 
Molar Refractivity 96.788 cm3 Polarizability 38.422333 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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