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81161-89-9 molecular structure
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2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

ChemBase ID: 131127
Molecular Formular: C16H23N3O7
Molecular Mass: 369.36972
Monoisotopic Mass: 369.15360009
SMILES and InChIs

SMILES:
CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CO)C(=O)O)N)O
Canonical SMILES:
OCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(O)C)N
InChI:
InChI=1S/C16H23N3O7/c1-8(21)13(17)15(24)18-11(6-9-2-4-10(22)5-3-9)14(23)19-12(7-20)16(25)26/h2-5,8,11-13,20-22H,6-7,17H2,1H3,(H,18,24)(H,19,23)(H,25,26)
InChIKey:
CYCGARJWIQWPQM-UHFFFAOYSA-N

Cite this record

CBID:131127 http://www.chembase.cn/molecule-131127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
IUPAC Traditional name
2-[2-(2-amino-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
Synonyms
Thr-Tyr-Ser
CAS Number
81161-89-9
PubChem SID
162225405
PubChem CID
18224533

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 18224533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1904159  H Acceptors
H Donor LogD (pH = 5.5) -4.2407804 
LogD (pH = 7.4) -4.4298487  Log P -4.2424197 
Molar Refractivity 89.1982 cm3 Polarizability 35.223274 Å3
Polar Surface Area 182.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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