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3253-17-6 molecular structure
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(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

ChemBase ID: 131399
Molecular Formular: C9H14N4O3
Molecular Mass: 226.23246
Monoisotopic Mass: 226.10659033
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N
Canonical SMILES:
C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]cn1)N
InChI:
InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
InChIKey:
XZWXFWBHYRFLEF-FSPLSTOPSA-N

Cite this record

CBID:131399 http://www.chembase.cn/molecule-131399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid
Synonyms
Ala-His
CAS Number
3253-17-6
EC Number
221-845-3
MDL Number
MFCD00037853
PubChem SID
162225677
24890550
PubChem CID
9837455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A1503 external link Add to cart Please log in.
Data Source Data ID
PubChem 9837455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.360324  H Acceptors
H Donor LogD (pH = 5.5) -4.5731506 
LogD (pH = 7.4) -3.8465512  Log P -3.8904555 
Molar Refractivity 54.7907 cm3 Polarizability 21.548273 Å3
Polar Surface Area 121.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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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