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20794-07-4 | L-Histidine, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester
CAS No: 20794-07-4 Catalog No: AG002JDS MDL No:
Product Description
Catalog Number:
AG002JDS
Chemical Name:
L-Histidine, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester
CAS Number:
20794-07-4
Molecular Formula:
C21H21N3O4
Molecular Weight:
379.4091
IUPAC Name:
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
InChI:
InChI=1S/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/t19-/m0/s1
InChI Key:
NSUWDHSSVSZBJZ-IBGZPJMESA-N
SMILES:
O=C(N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]cn1)OCc1ccccc1
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
379.153g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
379.416g/mol
Monoisotopic Mass:
379.153g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
93.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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