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6081-61-4 molecular structure
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(2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid

ChemBase ID: 70219
Molecular Formular: C11H13NO5
Molecular Mass: 239.22462
Monoisotopic Mass: 239.07937252
SMILES and InChIs

SMILES:
C(=O)([C@@H](CO)NC(=O)OCc1ccccc1)O
Canonical SMILES:
OC[C@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKey:
GNIDSOFZAKMQAO-SECBINFHSA-N

Cite this record

CBID:70219 http://www.chembase.cn/molecule-70219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid
IUPAC Traditional name
(2R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanoic acid
Synonyms
Cbz-D-Ser-OH
N-Cbz-D-serine
Z-D-Ser-OH
N-Benzyloxycarbonyl-D-serine
N-苄氧羰基-D-丝氨酸
CAS Number
6081-61-4
MDL Number
MFCD00063144
Beilstein Number
2058313
PubChem SID
162035942
PubChem CID
489184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 489184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5838287  H Acceptors
H Donor LogD (pH = 5.5) -1.3739644 
LogD (pH = 7.4) -2.8116252  Log P 0.53698957 
Molar Refractivity 57.721 cm3 Polarizability 22.675972 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-119°C expand Show data source
Optical Rotation
-6 (c=7 in acetic acid) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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