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117176-50-8 | Carbamic acid, [2-[(3-diazo-1-methyl-2-oxopropyl)amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-, phenylmethyl ester (9CI)
CAS No: 117176-50-8 Catalog No: AG000DUN MDL No:
Product Description
Catalog Number:
AG000DUN
Chemical Name:
Carbamic acid, [2-[(3-diazo-1-methyl-2-oxopropyl)amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-, phenylmethyl ester (9CI)
CAS Number:
117176-50-8
Molecular Formula:
C21H22N4O5
Molecular Weight:
410.4232
IUPAC Name:
benzyl N-[1-[(4-diazo-3-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
InChI:
InChI=1S/C21H22N4O5/c1-14(19(27)12-23-22)24-20(28)18(11-15-7-9-17(26)10-8-15)25-21(29)30-13-16-5-3-2-4-6-16/h2-10,12,14,18,26H,11,13H2,1H3,(H,24,28)(H,25,29)
InChI Key:
TXJDZDFQZSKGHC-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=CC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
Properties
Complexity:
635
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.159g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
410.43g/mol
Monoisotopic Mass:
410.159g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
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