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21438-60-8 molecular structure
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2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid

ChemBase ID: 104839
Molecular Formular: C9H14N4O4
Molecular Mass: 242.23186
Monoisotopic Mass: 242.10150495
SMILES and InChIs

SMILES:
NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)O
Canonical SMILES:
OCC(C(=O)O)NC(=O)C(Cc1c[nH]cn1)N
InChI:
InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)
InChIKey:
KRBMQYPTDYSENE-UHFFFAOYSA-N

Cite this record

CBID:104839 http://www.chembase.cn/molecule-104839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid
2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanoic acid
IUPAC Traditional name
2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid
2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid
Synonyms
HIS-SER
His-Ser
CAS Number
21438-60-8
MDL Number
MFCD00037857
PubChem SID
24895551
162091969
PubChem CID
435727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 435727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.227324  H Acceptors
H Donor LogD (pH = 5.5) -5.572587 
LogD (pH = 7.4) -4.9479647  Log P -4.965348 
Molar Refractivity 56.9001 cm3 Polarizability 22.236666 Å3
Polar Surface Area 141.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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