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Home > Imidazoles > 140448-29-9
140448-29-9 | L-Phenylalanine, N-[(2-nitro-1H-imidazol-1-yl)acetyl]-, methyl ester (9CI)
CAS No: 140448-29-9 Catalog No: AG001CG6 MDL No:
Product Description
Catalog Number:
AG001CG6
Chemical Name:
L-Phenylalanine, N-[(2-nitro-1H-imidazol-1-yl)acetyl]-, methyl ester (9CI)
CAS Number:
140448-29-9
Molecular Formula:
C15H16N4O5
Molecular Weight:
332.3113
IUPAC Name:
methyl (2S)-2-[[2-(2-nitroimidazol-1-yl)acetyl]amino]-3-phenylpropanoate
InChI:
InChI=1S/C15H16N4O5/c1-24-14(21)12(9-11-5-3-2-4-6-11)17-13(20)10-18-8-7-16-15(18)19(22)23/h2-8,12H,9-10H2,1H3,(H,17,20)/t12-/m0/s1
InChI Key:
VQNUUFHSMPUSHU-LBPRGKRZSA-N
SMILES:
COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccnc1[N+](=O)[O-]
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
332.112g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.316g/mol
Monoisotopic Mass:
332.112g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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