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201421-14-9 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid

ChemBase ID: 38865
Molecular Formular: C13H24N2O5S
Molecular Mass: 320.40506
Monoisotopic Mass: 320.14059288
SMILES and InChIs

SMILES:
[C@@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
CC(=O)NCSC([C@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
InChI:
InChI=1S/C13H24N2O5S/c1-8(16)14-7-21-13(5,6)9(10(17)18)15-11(19)20-12(2,3)4/h9H,7H2,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m0/s1
InChIKey:
SUSPMXBDNAADFK-VIFPVBQESA-N

Cite this record

CBID:38865 http://www.chembase.cn/molecule-38865.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-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[(acetamidomethyl)sulfanyl]-3-methylbutanoic acid
Synonyms
Boc-S-acetamidomethyl-D-penicillamine
CAS Number
201421-14-9
MDL Number
MFCD00151884
PubChem SID
161002172
PubChem CID
7015805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 7015805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.962359  H Acceptors
H Donor LogD (pH = 5.5) -0.88398385 
LogD (pH = 7.4) -2.5185912  Log P 0.6616704 
Molar Refractivity 79.2865 cm3 Polarizability 31.484316 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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