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143979-15-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 38584
Molecular Formular: C22H40N2O4
Molecular Mass: 396.564
Monoisotopic Mass: 396.29880777
SMILES and InChIs

SMILES:
[C@H](CC=C)(C(=O)O)NC(=O)OC(C)(C)C.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.0/s1
InChIKey:
VMCGMPITVQIMGK-ZLTKDMPESA-N

Cite this record

CBID:38584 http://www.chembase.cn/molecule-38584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]pent-4-enoic acid; dicha
Synonyms
L-2-Allylglycine, N-BOC protected dicylohexylamine salt
(S)-2-(Boc-amino)-4-pentenoic acid (dicyclohexylammonium) salt
Boc-L-2-allylglycine (dicyclohexylammonium) salt
Boc-allyl-Gly-OH (dicyclohexylammonium) salt
Boc-L-allylglycine . DCHA
Boc-allyl-Gly-OH (dicyclohexylammonium) salt
2-Allyl-N-Boc-L-glycine dicyclohexylamine salt
(S)-2-(Boc-氨基)-4-戊烯酸 二环己基铵盐
Boc-L-烯丙基甘氨酸 二环己基铵盐
Boc-烯丙基甘氨酸 二环己基铵盐
2-烯丙基-N-Boc-L-氨基乙酸 二环己基氨盐
CAS Number
143979-15-1
MDL Number
MFCD01321013
PubChem SID
24846450
161001891
PubChem CID
2755982

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 
Acid pKa 4.0796843  H Acceptors
H Donor LogD (pH = 5.5) 0.1433445 
LogD (pH = 7.4) -1.5351093 

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
Empirical Formula (Hill Notation)
C10H17NO4 · C12H23N expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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