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37736-82-6 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid

ChemBase ID: 38551
Molecular Formular: C14H25NO4
Molecular Mass: 271.3526
Monoisotopic Mass: 271.17835829
SMILES and InChIs

SMILES:
[C@H](CC1CCCCC1)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC1CCCCC1
InChI:
InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey:
MSZQAQJBXGTSHP-NSHDSACASA-N

Cite this record

CBID:38551 http://www.chembase.cn/molecule-38551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-cyclohexylpropanoic acid
Synonyms
Boc-beta-cyclohexyl-Ala-OH
Boc-Cha-OH
N-Boc-3-cyclohexyl-L-alanine
Boc-Cha-OH
CAS Number
37736-82-6
MDL Number
MFCD00076896
MFCD00211335
Beilstein Number
3060603
PubChem SID
161001858
PubChem CID
10588189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10588189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2185583  H Acceptors
H Donor LogD (pH = 5.5) 1.7363385 
LogD (pH = 7.4) 0.016732633  Log P 3.0374763 
Molar Refractivity 71.0447 cm3 Polarizability 28.24244 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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