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721-66-4 molecular structure
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2-(2-aminoacetamido)-3-phenylpropanoic acid

ChemBase ID: 102492
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
NCC(=O)NC(Cc1ccccc1)C(=O)O
Canonical SMILES:
NCC(=O)NC(C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
InChIKey:
JBCLFWXMTIKCCB-UHFFFAOYSA-N

Cite this record

CBID:102492 http://www.chembase.cn/molecule-102492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminoacetamido)-3-phenylpropanoic acid
IUPAC Traditional name
2-(2-aminoacetamido)-3-phenylpropanoic acid
Synonyms
GLY-DL-PHE
Glycyl-L-phenylalanine
GLY-PHE
Glycyl-D-Phenylalanine
GLY-D-PHE
Gly-DL-Phe
CAS Number
721-66-4
3321-03-7
34258-14-5
EC Number
211-958-6
222-027-9
MDL Number
MFCD00065109
PubChem SID
24895098
162090273
PubChem CID
97415

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 22.80491 Å3 Polar Surface Area 92.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.7286525  H Acceptors
H Donor LogD (pH = 5.5) -2.294167 
LogD (pH = 7.4) -2.3556962  Log P -2.2920675 
Molar Refractivity 57.9198 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
264°C expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
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German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
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Empirical Formula (Hill Notation)
C11H14N2O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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