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13588-94-8 molecular structure
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2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid

ChemBase ID: 105052
Molecular Formular: C8H16N2O4
Molecular Mass: 204.22364
Monoisotopic Mass: 204.111007
SMILES and InChIs

SMILES:
CC(C)C(N)/C(=N/C(CO)C(=O)O)/O
Canonical SMILES:
OCC(C(=O)O)/N=C(/C(C(C)C)N)\O
InChI:
InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)
InChIKey:
STTYIMSDIYISRG-UHFFFAOYSA-N

Cite this record

CBID:105052 http://www.chembase.cn/molecule-105052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid
IUPAC Traditional name
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid
Synonyms
VAL-SER
CAS Number
13588-94-8
PubChem SID
162092060
PubChem CID
139506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158282 external link Add to cart Please log in.
Data Source Data ID
PubChem 139506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9790246  H Acceptors
H Donor LogD (pH = 5.5) -3.1218834 
LogD (pH = 7.4) -4.7900257  Log P -2.9068694 
Molar Refractivity 48.8557 cm3 Polarizability 19.415762 Å3
Polar Surface Area 116.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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