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201472-68-6 molecular structure
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(2S)-2,3-bis({[(tert-butoxy)carbonyl]amino})propanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 152849
Molecular Formular: C25H47N3O6
Molecular Mass: 485.65718
Monoisotopic Mass: 485.34648624
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O6.C12H23N/c1-12(2,3)20-10(18)14-7-8(9(16)17)15-11(19)21-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,15,19)(H,16,17);11-13H,1-10H2/t8-;/m0./s1
InChIKey:
DPWKLGZKZRIVIE-QRPNPIFTSA-N

Cite this record

CBID:152849 http://www.chembase.cn/molecule-152849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2,3-bis({[(tert-butoxy)carbonyl]amino})propanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2,3-bis[(tert-butoxycarbonyl)amino]propanoic acid; dicha
Synonyms
Nα,Nβ-Di-Boc-L-2,3-diaminopropionic acid (dicyclohexylammonium) salt
Boc-3-(Boc-amino)-L-alanine (dicyclohexylammonium) salt
Boc-Dap(Boc)-OH (dicyclohexylammonium) salt
Nα,Nβ-双(叔丁氧羰基)-L-2,3-二氨基丙酸 二环己基铵盐
Nα,Nβ-双叔丁氧羰基-L-2,3-二氨基丙酸 二环己基铵盐
Boc-3-(Boc-氨基)-L-丙氨酸 二环己基铵盐
Boc-Dap(Boc)-OH 二环己基铵盐
CAS Number
201472-68-6
MDL Number
MFCD00238311
PubChem SID
24888580
162246992
PubChem CID
16218628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
86283 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9113593  H Acceptors
H Donor LogD (pH = 5.5) -0.34305665 
LogD (pH = 7.4) -1.955994  Log P 1.2516917 
Molar Refractivity 73.4445 cm3 Polarizability 29.161905 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H24N2O6 · C12H23N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 86283 external link
Packaging
2.5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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