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7662-58-0 molecular structure
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(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 296724
Molecular Formular: C26H42N2O4
Molecular Mass: 446.62268
Monoisotopic Mass: 446.31445783
SMILES and InChIs

SMILES:
C1(CCCCC1)NC1CCCCC1.C(c1ccccc1)OC(=O)N[C@H](CC(C)C)C(=O)O
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.CC(C[C@H](C(=O)O)NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C14H19NO4.C12H23N/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t12-;/m1./s1
InChIKey:
FOULZFSGIVQTHX-UTONKHPSSA-N

Cite this record

CBID:296724 http://www.chembase.cn/molecule-296724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; dicha
Synonyms
N-Z-Leu-OH.DCHA
N-Benzyloxycarbonyl-D-leucine dicyclohexylammonium salt
N-苄氧基羰基-D-亮氨酸双环己基铵盐
CAS Number
7662-58-0
PubChem SID
180682255
PubChem CID
44629899

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 44629899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9644194  H Acceptors
H Donor LogD (pH = 5.5) 1.294339 
LogD (pH = 7.4) -0.34111154  Log P 2.8380096 
Molar Refractivity 69.8509 cm3 Polarizability 27.495182 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
ca 154°C dec. expand Show data source
Optical Rotation
+7.5 (C=3 in MeOH) expand Show data source
TSCA Listed
expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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