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3061-90-3 molecular structure
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(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid

ChemBase ID: 155311
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N
Canonical SMILES:
C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)N
InChI:
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKey:
OMNVYXHOSHNURL-WPRPVWTQSA-N

Cite this record

CBID:155311 http://www.chembase.cn/molecule-155311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
Synonyms
Ala-Phe
CAS Number
3061-90-3
MDL Number
MFCD00066031
PubChem SID
162249449
24890485
PubChem CID
96814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3128 external link Add to cart Please log in.
Data Source Data ID
PubChem 96814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7932668  H Acceptors
H Donor LogD (pH = 5.5) -1.7270129 
LogD (pH = 7.4) -1.7596071  Log P -1.723381 
Molar Refractivity 62.4137 cm3 Polarizability 24.63943 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A3128 external link
Amino Acid Sequence
Ala-Phe
Biochem/physiol Actions
Alanyl dipeptides such as ala-leu, ala-lys, ala-gly, ala-pro, ala-tyr and ala-phe may be used in physicochemical studies or to evaluate dipeptide separation technologies. Alanyl dipeptides may also be used for studying cell uptake mechanisms, dipeptide metabolism or cell growth supplementation benefits.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A3128.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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