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76880-29-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid

ChemBase ID: 152721
Molecular Formular: C13H17N3O6S2
Molecular Mass: 375.42058
Monoisotopic Mass: 375.05587728
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CSSc1c(cccn1)[N+](=O)[O-])C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)CSSc1ncccc1[N+](=O)[O-]
InChI:
InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKey:
OVTLOLNDKQUMRH-QMMMGPOBSA-N

Cite this record

CBID:152721 http://www.chembase.cn/molecule-152721.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-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
Synonyms
Nα-Boc-S-(3-nitro-2-pyridylthio)-L-cysteine
Boc-Cys(Npys)-OH
Nα-Boc-S-(3-硝基-2-吡啶基硫)-L-半胱氨酸
CAS Number
76880-29-0
MDL Number
MFCD00153301
Beilstein Number
3569570
PubChem SID
24849541
162246864
PubChem CID
131299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15554 external link Add to cart Please log in.
Data Source Data ID
PubChem 131299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.829758  H Acceptors
H Donor LogD (pH = 5.5) -0.20576085 
LogD (pH = 7.4) -1.0823569  Log P 2.409297 
Molar Refractivity 89.0203 cm3 Polarizability 34.81454 Å3
Polar Surface Area 134.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~160 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -94±5°, c = 1% in methanol 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
≥99.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C13H17N3O6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15554 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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