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86123-95-7 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid

ChemBase ID: 287207
Molecular Formular: C9H17NO5
Molecular Mass: 219.23498
Monoisotopic Mass: 219.11067265
SMILES and InChIs

SMILES:
COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
COC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKey:
RFGMSGRWQUMJIR-ZCFIWIBFSA-N

Cite this record

CBID:287207 http://www.chembase.cn/molecule-287207.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-methoxypropanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-methoxypropanoic acid
Synonyms
Boc-O-Methyl-D-serine
CAS Number
86123-95-7
MDL Number
MFCD08063987
PubChem SID
180672738
PubChem CID
27281801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD126975 Please log in.
Data Source Data ID
PubChem 27281801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8635294  H Acceptors
H Donor LogD (pH = 5.5) -1.1312631 
LogD (pH = 7.4) -2.7224488  Log P 0.5096026 
Molar Refractivity 51.6652 cm3 Polarizability 20.570642 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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