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226880-86-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 77329
Molecular Formular: C24H40N2O4S
Molecular Mass: 452.6504
Monoisotopic Mass: 452.27087877
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H](Cc1cscc1)C(=O)O.N(C1CCCCC1)C1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccsc1
InChI:
InChI=1S/C12H17NO4S.C12H23N/c1-12(2,3)17-11(16)13-9(10(14)15)6-8-4-5-18-7-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m0./s1
InChIKey:
FNTVEJPWKBETJW-FVGYRXGTSA-N

Cite this record

CBID:77329 http://www.chembase.cn/molecule-77329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(thiophen-3-yl)propanoic acid; dicha
Synonyms
Dicycloammonium thien-3-yl-L-alanine, N-BOC protected
3-Thien-3-yl-L-alanine, N-BOC protected dicylohexylamine salt
Dicycloammonium thien-3-yl-D-alanine, N-BOC protected
3-Thien-3-yl-D-alanine, N-BOC protected dicylohexylamine salt
Boc-3-(3-thienyl)-L-alanine (dicyclohexylammonium) salt
Boc-β-(3-thienyl)-Ala-OH (dicyclohexylammonium) salt
Boc-3-(3-噻吩基)-L-丙氨酸 二环己基铵盐
Boc-β-(3-thienyl)-Ala-OH 二环己基铵盐
CAS Number
226880-86-0
83825-42-7
MDL Number
MFCD01860888
MFCD01860893
PubChem SID
24845573
162042202
PubChem CID
16211060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3696527  H Acceptors
H Donor LogD (pH = 5.5) 1.1905026 
LogD (pH = 7.4) -0.5610553  Log P 2.3501544 
Molar Refractivity 67.0951 cm3 Polarizability 26.22826 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
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
≥98.0% (TLC) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C12H17NO4S · C12H23N expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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