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114346-47-3 | L-Histidine, N-[N-(ethoxycarbonyl)-L-phenylalanyl]- (9CI)
CAS No: 114346-47-3 Catalog No: AG000B53 MDL No:
Product Description
Catalog Number:
AG000B53
Chemical Name:
L-Histidine, N-[N-(ethoxycarbonyl)-L-phenylalanyl]- (9CI)
CAS Number:
114346-47-3
Molecular Formula:
C18H22N4O5
Molecular Weight:
374.3911
IUPAC Name:
2-[[2-(ethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
InChI:
InChI=1S/C18H22N4O5/c1-2-27-18(26)22-14(8-12-6-4-3-5-7-12)16(23)21-15(17(24)25)9-13-10-19-11-20-13/h3-7,10-11,14-15H,2,8-9H2,1H3,(H,19,20)(H,21,23)(H,22,26)(H,24,25)
InChI Key:
HYUNZZAXRGPQBG-UHFFFAOYSA-N
SMILES:
CCOC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)Cc1ccccc1
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.159g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.397g/mol
Monoisotopic Mass:
374.159g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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