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86961-82-2 | L-Alanine,N-[N-[(phenylmethoxy)carbonyl]-L-threonyl]-, phenylmethyl ester (9CI)
CAS No: 86961-82-2 Catalog No: AG004HLM MDL No:
Product Description
Catalog Number:
AG004HLM
Chemical Name:
L-Alanine,N-[N-[(phenylmethoxy)carbonyl]-L-threonyl]-, phenylmethyl ester (9CI)
CAS Number:
86961-82-2
Molecular Formula:
C22H26N2O6
Molecular Weight:
414.4516
IUPAC Name:
benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
InChI:
InChI=1S/C22H26N2O6/c1-15(21(27)29-13-17-9-5-3-6-10-17)23-20(26)19(16(2)25)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16,19,25H,13-14H2,1-2H3,(H,23,26)(H,24,28)
InChI Key:
CFFMJNNORXMBEJ-UHFFFAOYSA-N
SMILES:
O=C(NC(C(=O)NC(C(=O)OCc1ccccc1)C)C(O)C)OCc1ccccc1
NSC Number:
333739
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.179g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
414.458g/mol
Monoisotopic Mass:
414.179g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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