Home > Compound List > Compound details
191723-53-2 molecular structure
click picture or here to close

(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; trifluoroacetic acid

ChemBase ID: 131489
Molecular Formular: C18H21F3N2O5
Molecular Mass: 402.3649496
Monoisotopic Mass: 402.14025644
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

Cite this record

CBID:131489 http://www.chembase.cn/molecule-131489.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; trifluoroacetic acid
IUPAC Traditional name
(2S,3S)-2-amino-3-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide; trifluoroacetic acid
Synonyms
L-Isoleucine-7-amido-4-methylcoumarin trifluoroacetate salt
CAS Number
191723-53-2
MDL Number
MFCD00152116
PubChem SID
162225767
PubChem CID
24802239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I5025 external link Add to cart Please log in.
Data Source Data ID
PubChem 24802239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.037675  H Acceptors
H Donor LogD (pH = 5.5) -0.33168444 
LogD (pH = 7.4) 1.3085312  Log P 2.2971628 
Molar Refractivity 82.1438 cm3 Polarizability 31.31061 Å3
Polar Surface Area 81.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle