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3303-45-5 molecular structure
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(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid

ChemBase ID: 102143
Molecular Formular: C8H16N2O3
Molecular Mass: 188.22424
Monoisotopic Mass: 188.11609238
SMILES and InChIs

SMILES:
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O
Canonical SMILES:
C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)N
InChI:
InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKey:
LIWMQSWFLXEGMA-WDSKDSINSA-N

Cite this record

CBID:102143 http://www.chembase.cn/molecule-102143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid
Synonyms
H-Ala-Val-OH
L-ALANYL-L-VALINE
CAS Number
3303-45-5
EC Number
221-978-7
PubChem SID
162088606
PubChem CID
96799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100328 external link Add to cart Please log in.
Data Source Data ID
PubChem 96799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8897681  H Acceptors
H Donor LogD (pH = 5.5) -2.4970655 
LogD (pH = 7.4) -2.5279624  Log P -2.4922657 
Molar Refractivity 46.7903 cm3 Polarizability 18.775614 Å3
Polar Surface Area 92.42 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
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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