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3918-94-3 molecular structure
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(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid

ChemBase ID: 102841
Molecular Formular: C10H20N2O3
Molecular Mass: 216.2774
Monoisotopic Mass: 216.14739251
SMILES and InChIs

SMILES:
CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)O
Canonical SMILES:
CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)N)C
InChI:
InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey:
KRNYOVHEKOBTEF-YUMQZZPRSA-N

Cite this record

CBID:102841 http://www.chembase.cn/molecule-102841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid
Synonyms
VAL-VAL
L-VALYL-L-VALINE
CAS Number
3918-94-3
PubChem SID
162091239
PubChem CID
107475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 107475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.013456  H Acceptors
H Donor LogD (pH = 5.5) -1.6122735 
LogD (pH = 7.4) -1.630824  Log P -1.6052754 
Molar Refractivity 55.7859 cm3 Polarizability 22.433071 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
-20°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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Classification
Derivatives & analogs of Natural Compounds 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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