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3918-90-9 molecular structure
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2-(2-amino-3-phenylpropanamido)-3-methylbutanoic acid

ChemBase ID: 132728
Molecular Formular: C14H20N2O3
Molecular Mass: 264.3202
Monoisotopic Mass: 264.14739251
SMILES and InChIs

SMILES:
CC(C)C(C(=O)O)NC(=O)C(Cc1ccccc1)N
Canonical SMILES:
NC(C(=O)NC(C(=O)O)C(C)C)Cc1ccccc1
InChI:
InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKey:
IEHDJWSAXBGJIP-UHFFFAOYSA-N

Cite this record

CBID:132728 http://www.chembase.cn/molecule-132728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-phenylpropanamido)-3-methylbutanoic acid
IUPAC Traditional name
phe-val
Synonyms
Phe-Val
CAS Number
3918-90-9
MDL Number
MFCD00026454
PubChem SID
162227005
24898578
PubChem CID
4096934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4096934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.840322  H Acceptors
H Donor LogD (pH = 5.5) -0.83771783 
LogD (pH = 7.4) -0.91846937  Log P -0.8351254 
Molar Refractivity 71.4093 cm3 Polarizability 28.31271 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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