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141595-98-4 | D-Tryptophan, phenylmethyl ester
CAS No: 141595-98-4 Catalog No: AG001GNJ MDL No:
Product Description
Catalog Number:
AG001GNJ
Chemical Name:
D-Tryptophan, phenylmethyl ester
CAS Number:
141595-98-4
Molecular Formula:
C18H18N2O2
Molecular Weight:
294.3477
IUPAC Name:
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
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-/m1/s1
InChI Key:
TYQYRKDGHAPZRF-MRXNPFEDSA-N
SMILES:
N[C@@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
294.137g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.354g/mol
Monoisotopic Mass:
294.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model. | Journal of medicinal chemistry 20041021 |
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