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Molecule
ID:77332
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₂₄H₄₀N₂O₅
Molecular Mass
436.5848
Exact Mass
436.29372239
Charge
0
InChI
InChI=1S/C12H17NO5.C12H23N/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m0./s1
InChIKey
QYEOQPFAYJEDFE-FVGYRXGTSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccco1
Isomeric Smiles
N([C@H](C(=O)O)Cc1ccco1)C(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.029933
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.07950784
LogD (pH = 7.4)
-1.7403927
Log P
1.4012576
Molar Refractivity
62.4906
Polarizability
24.4587
Polar Surface Area
88.77
Rotatable Bonds
8
Lipinski's Rule of Five
true
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Academic Data
PubChem
16211161
Commercial Catalog
Sigma Aldrich
09803
Apollo Scientific
OR14650
Names and Identifiers
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine
Synonyms
Dicycloammonium fur-2-yl-L-alanine, N-BOC protected
3-Fur-2-yl-L-alanine, N-BOC protected dicylohexylamine salt
Boc-β-(2-呋喃基)-Ala-OH 二环己基铵盐
(S)-2-(Boc-氨基)-3-(2-呋喃基)丙酸 二环己基铵盐
(S)-2-(Boc-amino)-3-(2-furyl)propionic acid (dicyclohexylammonium) salt
Boc-3-(2-furyl)-L-alanine (dicyclohexylammonium) salt
Boc-β-(2-furyl)-Ala-OH (dicyclohexylammonium) salt
Boc-3-(2-呋喃基)-L-丙氨酸 二环己基铵盐
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)propanoic acid; dicha
Registration numbers
CAS Number
145206-40-2
331730-08-6
MDL Number
MFCD01860894
PubChem SID
24846445
162042205
PubChem CID
16211161
Properties
Safety Information
Storage Warning
Irritant
Source
German water hazard class
3
Source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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Product Information
Empirical Formula (Hill Notation)
C12H17NO5 · C12H23N
Source
Purity
≥98.0% (HPLC)
Source
Grade
purum
Source
References
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Bioactivity
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