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94099-57-7 molecular structure
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(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide

ChemBase ID: 155488
Molecular Formular: C19H18N2O4
Molecular Mass: 338.35722
Monoisotopic Mass: 338.12665707
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](Cc1ccc(cc1)O)N
Canonical SMILES:
O=C([C@H](Cc1ccc(cc1)O)N)Nc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C19H18N2O4/c1-11-8-18(23)25-17-10-13(4-7-15(11)17)21-19(24)16(20)9-12-2-5-14(22)6-3-12/h2-8,10,16,22H,9,20H2,1H3,(H,21,24)/t16-/m0/s1
InChIKey:
NRGJYQDVMUOJLU-INIZCTEOSA-N

Cite this record

CBID:155488 http://www.chembase.cn/molecule-155488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide
IUPAC Traditional name
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
Synonyms
L-Tyrosine 7-amido-4-methylcoumarin
CAS Number
94099-57-7
MDL Number
MFCD00057306
PubChem SID
162249626
24900016
PubChem CID
7408692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T2141 external link Add to cart Please log in.
Data Source Data ID
PubChem 7408692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.518139  H Acceptors
H Donor LogD (pH = 5.5) -0.08930154 
LogD (pH = 7.4) 1.6008787  Log P 2.1579766 
Molar Refractivity 95.1471 cm3 Polarizability 35.9859 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Empirical Formula (Hill Notation)
C19H18N2O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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