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269078-72-0 molecular structure
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(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

ChemBase ID: 38679
Molecular Formular: C25H29NO4
Molecular Mass: 407.50206
Monoisotopic Mass: 407.20965841
SMILES and InChIs

SMILES:
C1CCCCC1CC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CCC1CCCCC1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H29NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,1-3,8-9,14-16H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKey:
KYXCSTPOLMVGMS-HSZRJFAPSA-N

Cite this record

CBID:38679 http://www.chembase.cn/molecule-38679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
Synonyms
Fmoc-D-homocyclohexylalanine
CAS Number
269078-72-0
MDL Number
MFCD02179644
PubChem SID
161001986
PubChem CID
2756156

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 2756156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0006356  H Acceptors
H Donor LogD (pH = 5.5) 4.1051044 
LogD (pH = 7.4) 2.4552708  Log P 5.613976 
Molar Refractivity 114.8525 cm3 Polarizability 46.163364 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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