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80705-25-5 | L-Phenylalanine, N-(N-L-tyrosyl-D-alanyl)-
CAS No: 80705-25-5 Catalog No: AG0051TA MDL No:
Product Description
Catalog Number:
AG0051TA
Chemical Name:
L-Phenylalanine, N-(N-L-tyrosyl-D-alanyl)-
CAS Number:
80705-25-5
Molecular Formula:
C21H25N3O5
Molecular Weight:
399.4403
IUPAC Name:
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
InChI:
InChI=1S/C21H25N3O5/c1-13(23-20(27)17(22)11-15-7-9-16(25)10-8-15)19(26)24-18(21(28)29)12-14-5-3-2-4-6-14/h2-10,13,17-18,25H,11-12,22H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t13-,17+,18+/m1/s1
InChI Key:
XGEUYEOEZYFHRL-BVGQSLNGSA-N
SMILES:
Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)N
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
399.179g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
399.447g/mol
Monoisotopic Mass:
399.179g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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