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10389-65-8 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid

ChemBase ID: 132100
Molecular Formular: C16H28N2O8S2
Molecular Mass: 440.53212
Monoisotopic Mass: 440.12870787
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-/m0/s1
InChIKey:
MHDQAZHYHAOTKR-UWVGGRQHSA-N

Cite this record

CBID:132100 http://www.chembase.cn/molecule-132100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-{[(2R)-2-[(tert-butoxycarbonyl)amino]-2-carboxyethyl]disulfanyl}propanoic acid
Synonyms
(Boc-Cys-OH)2
Nα,Nα′-di-Boc-L-cystine
(Boc-Cys-OH)2
Nα,Nα′-双(叔丁氧羰基)-L-胱氨酸
CAS Number
10389-65-8
EC Number
233-852-9
MDL Number
MFCD00038250
Beilstein Number
2229312
PubChem SID
162226377
24849384
PubChem CID
10961166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10961166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 3.1222785 
H Acceptors H Donor
LogD (pH = 5.5) -2.4575481  LogD (pH = 7.4) -5.1526513 
Log P 1.6113106  Molar Refractivity 104.6178 cm3
Polarizability 41.45372 Å3 Polar Surface Area 151.26 Å2
Rotatable Bonds 13 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -120±3°, c = 2% in acetic acid 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% (CE) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C16H28N2O8S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15387 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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