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(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
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ChemBase ID:
38679
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Molecular Formular:
C25H29NO4
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Molecular Mass:
407.50206
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Monoisotopic Mass:
407.20965841
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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
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Cite this record
CBID:38679 http://www.chembase.cn/molecule-38679.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
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IUPAC Traditional name
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(2R)-4-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
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Synonyms
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Fmoc-D-homocyclohexylalanine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0006356
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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4.1051044
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LogD (pH = 7.4)
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2.4552708
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Log P
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5.613976
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Molar Refractivity
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114.8525 cm3
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Polarizability
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46.163364 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent