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(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; trifluoroacetic acid
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ChemBase ID:
131489
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Molecular Formular:
C18H21F3N2O5
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Molecular Mass:
402.3649496
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Monoisotopic Mass:
402.14025644
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SMILES and InChIs
SMILES:
CC[C@H](C)[C@@H](C(=O)Nc1ccc2c(cc(=O)oc2c1)C)N.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.CC[C@@H]([C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N)C
InChI:
InChI=1S/C16H20N2O3.C2HF3O2/c1-4-9(2)15(17)16(20)18-11-5-6-12-10(3)7-14(19)21-13(12)8-11;3-2(4,5)1(6)7/h5-9,15H,4,17H2,1-3H3,(H,18,20);(H,6,7)/t9-,15-;/m0./s1
InChIKey:
XPPJTDCCTDQORL-UXZWUECBSA-N
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Cite this record
CBID:131489 http://www.chembase.cn/molecule-131489.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; trifluoroacetic acid
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IUPAC Traditional name
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(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide; trifluoroacetic acid
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Synonyms
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L-Isoleucine-7-amido-4-methylcoumarin trifluoroacetate salt
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CAS 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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13.037675
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.33168444
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LogD (pH = 7.4)
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1.3085312
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Log P
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2.2971628
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Molar Refractivity
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82.1438 cm3
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Polarizability
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31.31061 Å3
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Polar Surface Area
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81.42 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent