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170899-08-8 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 38563
Molecular Formular: C22H40N2O4
Molecular Mass: 396.564
Monoisotopic Mass: 396.29880777
SMILES and InChIs

SMILES:
[C@@H](NC(=O)OC(C)(C)C)(CC=C)C(=O)O.C1(CCCCC1)NC1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.C=CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
InChIKey:
VMCGMPITVQIMGK-HMZWWLAASA-N

Cite this record

CBID:38563 http://www.chembase.cn/molecule-38563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]pent-4-enoic acid; dicha
Synonyms
D-2-Allylglycine, N-BOC protected dicylohexylamine salt
Boc-D-allylglycine . DCHA
(R)-2-(Boc-amino)-4-pentenoic acid (dicyclohexylammonium) salt
Boc-D-allylglycine (dicyclohexylammonium) salt
Boc-D-allyl-Gly-OH (dicyclohexylammonium) salt
Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)pent-4-enoate
2-Allyl-N-Boc-D-glycine dicyclohexylamine salt
(R)-2-(Boc-氨基)-4-戊烯酸 二环己基铵盐
N-叔丁氧羰基-D-烯丙基甘氨酸 二环己基铵盐
Boc-D-烯丙基甘氨酸 二环己基铵盐
2-烯丙基-N-Boc-D-甘氨酸二环己胺盐
CAS Number
170899-08-8
221352-64-3
MDL Number
MFCD01321012
PubChem SID
161001870
24846449
PubChem CID
16211164

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0796843  H Acceptors
H Donor LogD (pH = 5.5) 0.1433445 
LogD (pH = 7.4) -1.5351093  Log P 1.5764891 
Molar Refractivity 54.5394 cm3 Polarizability 21.38996 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
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C10H17NO4 · C12H23N expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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