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95105-25-2 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-hydroxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 294887
Molecular Formular: C27H44N2O5
Molecular Mass: 476.64866
Monoisotopic Mass: 476.32502252
SMILES and InChIs

SMILES:
Oc1ccc(cc1)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C.C1(NC2CCCCC2)CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.CN([C@H](C(=O)O)Cc1ccc(cc1)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO5.C12H23N/c1-15(2,3)21-14(20)16(4)12(13(18)19)9-10-5-7-11(17)8-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,12,17H,9H2,1-4H3,(H,18,19);11-13H,1-10H2/t12-;/m0./s1
InChIKey:
DVADYPVUIPQNGV-YDALLXLXSA-N

Cite this record

CBID:294887 http://www.chembase.cn/molecule-294887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-(4-hydroxyphenyl)propanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid; dicha
Synonyms
Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)(methyl)amino)-3-(4-hydroxyphenyl)propanoate
CAS Number
95105-25-2
MDL Number
MFCD00237569
PubChem SID
180680418
PubChem CID
46735204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD23234 Please log in.
Data Source Data ID
PubChem 46735204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8379662  H Acceptors
H Donor LogD (pH = 5.5) 0.8242457 
LogD (pH = 7.4) -0.7580908  Log P 2.489823 
Molar Refractivity 76.8669 cm3 Polarizability 29.971434 Å3
Polar Surface Area 87.07 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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