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2-[2-(2-amino-4-methylpentanamido)acetamido]acetic acid
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ChemBase ID:
104236
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Molecular Formular:
C10H19N3O4
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Molecular Mass:
245.27556
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Monoisotopic Mass:
245.1375561
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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
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Cite this record
CBID:104236 http://www.chembase.cn/molecule-104236.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(2-amino-4-methylpentanamido)acetamido]acetic acid
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IUPAC Traditional name
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glycine, N-(N-L-leucylglycyl)-
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Synonyms
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DL-Leu-Gly-Gly
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DL-LEU-GLY-GLY
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.3893163
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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-3.800059
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LogD (pH = 7.4)
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-3.8658917
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Log P
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-3.800221
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Molar Refractivity
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59.7779 cm3
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Polarizability
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23.725344 Å3
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Polar Surface Area
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121.52 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent