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823780-66-1 molecular structure
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(2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

ChemBase ID: 288408
Molecular Formular: C23H28N4O4
Molecular Mass: 424.49282
Monoisotopic Mass: 424.2110554
SMILES and InChIs

SMILES:
O=C(O)[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCN/C(=N/C)/NC
Canonical SMILES:
CN/C(=N\C)/NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)/t20-/m0/s1
InChIKey:
DQWCPMLQUQTZMJ-FQEVSTJZSA-N

Cite this record

CBID:288408 http://www.chembase.cn/molecule-288408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
IUPAC Traditional name
(2S)-5-[(E)-1,2-dimethylcarbamimidamido]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
Synonyms
(S,E)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(2,3-dimethylguanidino)pentanoic acid
CAS Number
823780-66-1
PubChem SID
180673939
PubChem CID
46737316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD198786 Please log in.
Data Source Data ID
PubChem 46737316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5095954  H Acceptors
H Donor LogD (pH = 5.5) 0.987771 
LogD (pH = 7.4) 0.99138016  Log P 0.9913865 
Molar Refractivity 117.2593 cm3 Polarizability 46.203053 Å3
Polar Surface Area 112.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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