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4294-25-1 molecular structure
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2-[2-(2-amino-4-methylpentanamido)acetamido]-3-phenylpropanoic acid

ChemBase ID: 104237
Molecular Formular: C17H25N3O4
Molecular Mass: 335.3981
Monoisotopic Mass: 335.1845063
SMILES and InChIs

SMILES:
CC(C)CC(N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
Canonical SMILES:
CC(CC(C(=O)NCC(=O)NC(C(=O)O)Cc1ccccc1)N)C
InChI:
InChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKey:
KEVYYIMVELOXCT-UHFFFAOYSA-N

Cite this record

CBID:104237 http://www.chembase.cn/molecule-104237.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]-3-phenylpropanoic acid
IUPAC Traditional name
2-[2-(2-amino-4-methylpentanamido)acetamido]-3-phenylpropanoic acid
Synonyms
DL-LEUCYLGLYCYL-DL-PHENYLALANINE
DL-LEU-GLY-DL-PHE
CAS Number
4294-25-1
PubChem SID
162091431
PubChem CID
274161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 274161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5640085  H Acceptors
H Donor LogD (pH = 5.5) -1.5756304 
LogD (pH = 7.4) -1.6401137  Log P -1.5748582 
Molar Refractivity 88.8908 cm3 Polarizability 35.068924 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
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155202 external link
Crystalline
MP Biomedicals - 05209623 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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