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22839-61-8 molecular structure
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(2S)-2-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

ChemBase ID: 131694
Molecular Formular: C14H18N2O5
Molecular Mass: 294.30312
Monoisotopic Mass: 294.12157169
SMILES and InChIs

SMILES:
COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C(=O)O)N
Canonical SMILES:
COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(17)8-10(15)13(18)19/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1
InChIKey:
SHHIPKDJQYIJJF-QWRGUYRKSA-N

Cite this record

CBID:131694 http://www.chembase.cn/molecule-131694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
Synonyms
β-Asp-Phe methyl ester
N-β-L-Aspartyl-L-phenylalanine methyl ester
N-β-L-天冬氨酰-L-苯丙氨酸甲酯
β-天冬氨酰-苯丙氨酸甲基酯
CAS Number
22839-61-8
EC Number
245-262-9
MDL Number
MFCD00078838
PubChem SID
24890498
24866393
162225971
PubChem CID
89862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9198438  H Acceptors
H Donor LogD (pH = 5.5) -2.2156997 
LogD (pH = 7.4) -2.2514522  Log P -2.2155774 
Molar Refractivity 73.2182 cm3 Polarizability 29.14675 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201-204 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D +6°, c = 1 in H2O 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
Storage Temperature
-20°C expand Show data source
Purity
96% expand Show data source
Impurities
<4% water expand Show data source
Linear Formula
HO2CCH(NH2)CH2CONHCH(CH2C6H5)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 421677 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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