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3061-90-3 molecular structure
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2-(2-aminopropanamido)-3-phenylpropanoic acid

ChemBase ID: 102142
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
Canonical SMILES:
CC(C(=O)NC(C(=O)O)Cc1ccccc1)N
InChI:
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKey:
OMNVYXHOSHNURL-UHFFFAOYSA-N

Cite this record

CBID:102142 http://www.chembase.cn/molecule-102142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminopropanamido)-3-phenylpropanoic acid
IUPAC Traditional name
2-(2-aminopropanamido)-3-phenylpropanoic acid
Synonyms
L-Alanyl-L-Phenylalanine
H-Ala-Phe-OH
ALA-PHE
DL-ALANYL-DL-PHENYLALANINE
DL-Ala-DL-Phe
CAS Number
3061-90-3
1999-45-7
EC Number
217-885-6
MDL Number
MFCD00008074
PubChem SID
162089269
PubChem CID
2080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7932668  H Acceptors
H Donor LogD (pH = 5.5) -1.7270129 
LogD (pH = 7.4) -1.7596071  Log P -1.723381 
Molar Refractivity 62.4137 cm3 Polarizability 24.63943 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
281-284°C expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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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
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208425 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100325 external link
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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