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4337-37-5 molecular structure
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2-[2-(2-amino-4-methylpentanamido)acetamido]acetic acid

ChemBase ID: 104236
Molecular Formular: C10H19N3O4
Molecular Mass: 245.27556
Monoisotopic Mass: 245.1375561
SMILES and InChIs

SMILES:
CC(C)CC(N)C(=O)NCC(=O)NCC(=O)O
Canonical SMILES:
CC(CC(C(=O)NCC(=O)NCC(=O)O)N)C
InChI:
InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)
InChIKey:
VWHGTYCRDRBSFI-UHFFFAOYSA-N

Cite this record

CBID:104236 http://www.chembase.cn/molecule-104236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-amino-4-methylpentanamido)acetamido]acetic acid
IUPAC Traditional name
glycine, N-(N-L-leucylglycyl)-
Synonyms
DL-Leu-Gly-Gly
DL-LEU-GLY-GLY
CAS Number
4337-37-5
EC Number
224-384-6
MDL Number
MFCD00064990
PubChem SID
162092456
24896362
PubChem CID
96806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3893163  H Acceptors
H Donor LogD (pH = 5.5) -3.800059 
LogD (pH = 7.4) -3.8658917  Log P -3.800221 
Molar Refractivity 59.7779 cm3 Polarizability 23.725344 Å3
Polar Surface Area 121.52 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L4127 external link
Amino Acid Sequence
Leu-Gly-Gly

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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