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1142-20-7 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

ChemBase ID: 4195
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
OC(=O)[C@H](C)NC(=O)OCc1ccccc1
Canonical SMILES:
C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey:
TYRGLVWXHJRKMT-QMMMGPOBSA-N

Cite this record

CBID:4195 http://www.chembase.cn/molecule-4195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
Synonyms
Z-Ala-OH
Carbobenzyloxy-L-alanine
Z-L-Alanine
N-Cbz-L-alanine
N-Benzyloxycarbonyl-L-alanine
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
N-[(Benzyloxy)carbonyl]-L-alanine
Z-L-alanine
Z-Ala-OH
N-Carbobenzyloxy-L-alanine
苄氧羰基-L-丙氨酸
Z-L-丙氨酸
N-苄氧羰基-L-丙胺酸
Z-L-丙氨酸
CAS Number
1142-20-7
EC Number
214-532-8
MDL Number
MFCD00002640
Beilstein Number
2056164
PubChem SID
24849645
46508448
160967627
PubChem CID
736104

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.7509434  H Acceptors
H Donor LogD (pH = 5.5) -0.16568692 
LogD (pH = 7.4) -1.7003267  Log P 1.5838995 
Molar Refractivity 56.1773 cm3 Polarizability 22.001354 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.03  LOG S -2.24 
Solubility (Water) 1.28e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84 °C(lit.) expand Show data source
84-87 °C expand Show data source
85-87°C expand Show data source
Optical Rotation
[α]20/D -14.5±1°, c = 4% in acetic acid expand Show data source
[α]23/D -14.2°, c = 2 in acetic acid expand Show data source
-14.5 (c=2 in acetic acid) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (T) expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Linear Formula
CH3CH(NHCO2CH2C6H5)CO2H expand Show data source
Empirical Formula (Hill Notation)
C11H13NO4 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB04634 external link
Drug information: experimental
Sigma Aldrich - 156892 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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