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Home > Nitro Compounds > 81733-81-5
81733-81-5 | L-Phenylalanine, 4-nitro-N-[N-(N-L-tyrosyl-D-alanyl)glycyl]-
CAS No: 81733-81-5 Catalog No: AG005ITU MDL No:
Product Description
Catalog Number:
AG005ITU
Chemical Name:
L-Phenylalanine, 4-nitro-N-[N-(N-L-tyrosyl-D-alanyl)glycyl]-
CAS Number:
81733-81-5
Molecular Formula:
C23H27N5O8
Molecular Weight:
501.4892
IUPAC Name:
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
InChI:
InChI=1S/C23H27N5O8/c1-13(26-22(32)18(24)10-14-4-8-17(29)9-5-14)21(31)25-12-20(30)27-19(23(33)34)11-15-2-6-16(7-3-15)28(35)36/h2-9,13,18-19,29H,10-12,24H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)/t13-,18+,19+/m1/s1
InChI Key:
OKPAJLPACSHVJA-VMDGZTHMSA-N
SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)[N+](=O)[O-])CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
Properties
Complexity:
788
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
501.186g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
501.496g/mol
Monoisotopic Mass:
501.186g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
217A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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