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96594-10-4 molecular structure
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(2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]-2H-chromen-3-yl}carbamoyl)acetic acid

ChemBase ID: 180123
Molecular Formular: C15H11F3N2O7
Molecular Mass: 388.2522496
Monoisotopic Mass: 388.05183536
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(F)(F)F)NC(=O)[C@@H](C(=O)O)N
Canonical SMILES:
O=C([C@@H](C(=O)O)N)Nc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C(F)(F)F
InChI:
InChI=1S/C15H11F3N2O7/c1-5-7-3-2-6(26-14(25)15(16,17)18)4-8(7)27-13(24)10(5)20-11(21)9(19)12(22)23/h2-4,9H,19H2,1H3,(H,20,21)(H,22,23)/t9-/m0/s1
InChIKey:
ZVDALLRIVZVTQA-VIFPVBQESA-N

Cite this record

CBID:180123 http://www.chembase.cn/molecule-180123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]-2H-chromen-3-yl}carbamoyl)acetic acid
IUPAC Traditional name
(2S)-2-amino-2-({4-methyl-2-oxo-7-[(trifluoroacetyl)oxy]chromen-3-yl}carbamoyl)acetic acid
Synonyms
L-Alanine 7-amido-4-methylcoumarin trifluoroacetate
CAS Number
96594-10-4
PubChem SID
164236033
PubChem CID
53484264

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB85503 external link Add to cart Please log in.
Data Source Data ID
PubChem 53484264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0444858  H Acceptors
H Donor LogD (pH = 5.5) -1.4367301 
LogD (pH = 7.4) -1.6515557  Log P -1.4335384 
Molar Refractivity 80.3817 cm3 Polarizability 30.547474 Å3
Polar Surface Area 145.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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