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4299-69-8 molecular structure
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benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

ChemBase ID: 149495
Molecular Formular: C18H18N2O2
Molecular Mass: 294.34772
Monoisotopic Mass: 294.13682783
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Canonical SMILES:
N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1
InChIKey:
TYQYRKDGHAPZRF-INIZCTEOSA-N

Cite this record

CBID:149495 http://www.chembase.cn/molecule-149495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
IUPAC Traditional name
benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
Synonyms
L-Tryptophan benzyl ester
L-色氨酸苯甲酯
CAS Number
4299-69-8
MDL Number
MFCD02683457
PubChem SID
24877855
162243660
PubChem CID
7016092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
532029 external link Add to cart Please log in.
Data Source Data ID
PubChem 7016092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14567  H Acceptors
H Donor LogD (pH = 5.5) 1.6240561 
LogD (pH = 7.4) 2.9234633  Log P 3.046744 
Molar Refractivity 85.5845 cm3 Polarizability 34.82217 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
77-80 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +9.9°, c = 1 in ethanol expand Show data source
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
Gene Information
human ... TACR1(6869) expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C18H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532029 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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