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10172-89-1 molecular structure
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(2R)-2-acetamido-3-phenylpropanoic acid

ChemBase ID: 102096
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
CC(=O)N[C@H](Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C
InChI:
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKey:
CBQJSKKFNMDLON-SNVBAGLBSA-N

Cite this record

CBID:102096 http://www.chembase.cn/molecule-102096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-phenylpropanoic acid
IUPAC Traditional name
N-acetyl-D-phenylalanine
Synonyms
N-Acetyl-D-phenylalanine
N-ACETYL-D-PHENYLALANINE
(-)-2-Acetylamino-3-phenylpropanoic Acid
(-)-N-Acetyl-D-phenylalanine
(-)-N-Acetylphenylalanine
D-(-)-N-Acetylphenylalanine
D-N-Acetylphenylalanine
N-Acetyl-(R)-phenylalanine
N-Acetyl-3-phenyl-D-alanine
N-Acetyl-D-phenylalanine
NSC 523830
R-2-(Acetylamino)-3-phenylpropanoic Acid
CAS Number
10172-89-1
EC Number
233-447-7
MDL Number
MFCD00002664
PubChem SID
162088589
24890820
PubChem CID
101184

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.024368  H Acceptors
H Donor LogD (pH = 5.5) -0.58964 
LogD (pH = 7.4) -2.2484653  Log P 0.89646167 
Molar Refractivity 54.5601 cm3 Polarizability 21.27546 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid 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
-20°C expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
Toronto Research Chemicals - A187380 external link
Protected amino acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhang, T., et al.: J. Pharm. Biomed. Anal., 46, 882 (2008)
  • • Cummings, J., et al.: Biochem., 48, 6469 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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