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400746-61-4 molecular structure
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(2S)-2-amino-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid

ChemBase ID: 811820
Molecular Formular: C20H22N2O4
Molecular Mass: 354.39968
Monoisotopic Mass: 354.15795719
SMILES and InChIs

SMILES:
N(CCC[C@H](N)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
Canonical SMILES:
O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey:
UZQSWMYLYLRAMJ-SFHVURJKSA-N

Cite this record

CBID:811820 http://www.chembase.cn/molecule-811820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pentanoic acid
IUPAC Traditional name
(2S)-2-amino-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
Synonyms
N5-[(9H-FLUOREN-9-YL METHOXY)CARBONYL]-D-ORNITHINE
CAS Number
400746-61-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31263 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31263 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9827058  H Acceptors
H Donor LogD (pH = 5.5) 0.2065001 
LogD (pH = 7.4) 0.20058857  Log P 0.20640782 
Molar Refractivity 97.2883 cm3 Polarizability 39.20474 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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