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24277-35-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 102303
Molecular Formular: C22H41N3O5
Molecular Mass: 427.57804
Monoisotopic Mass: 427.30462143
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)O.C1CCC(CC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H23N.C10H18N2O5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t;6-/m.0/s1
InChIKey:
BTCJXYHJIWSLET-ZCMDIHMWSA-N

Cite this record

CBID:102303 http://www.chembase.cn/molecule-102303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoic acid; dicha
Synonyms
N-α-t-BOC-L-GLUTAMINE DICYCLOHEXYLAMMONIUM SALT
CAS Number
24277-35-8
EC Number
246-116-7
PubChem SID
162088280
PubChem CID
90437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101061 external link Add to cart Please log in.
Data Source Data ID
PubChem 90437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.864047  H Acceptors
H Donor LogD (pH = 5.5) -1.8870788 
LogD (pH = 7.4) -3.4785044  Log P -0.24670725 
Molar Refractivity 57.9829 cm3 Polarizability 22.953348 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101061 external link
Dicyclohexylammonium Salt

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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