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3061-91-4 molecular structure
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2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 134299
Molecular Formular: C14H20N2O4
Molecular Mass: 280.3196
Monoisotopic Mass: 280.14230713
SMILES and InChIs

SMILES:
CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)N
Canonical SMILES:
NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C(C)C
InChI:
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKey:
VEYJKJORLPYVLO-UHFFFAOYSA-N

Cite this record

CBID:134299 http://www.chembase.cn/molecule-134299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
val-tyr
Synonyms
Val-Tyr
CAS Number
3061-91-4
MDL Number
MFCD00037182
PubChem SID
24900753
162228576
PubChem CID
4065033

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 4065033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6084535  H Acceptors
H Donor LogD (pH = 5.5) -1.141597 
LogD (pH = 7.4) -1.1703519  Log P -1.139411 
Molar Refractivity 73.3902 cm3 Polarizability 28.94229 Å3
Polar Surface Area 112.65 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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