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83575-37-5 | Carbamic acid,[4-[(aminocarbonyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-,phenylmethyl ester, (S)- (9CI)
CAS No: 83575-37-5 Catalog No: AG004UFJ MDL No:
Product Description
Catalog Number:
AG004UFJ
Chemical Name:
Carbamic acid,[4-[(aminocarbonyl)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-,phenylmethyl ester, (S)- (9CI)
CAS Number:
83575-37-5
Molecular Formula:
C20H23N5O6
Molecular Weight:
429.4265
IUPAC Name:
benzyl N-[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamate
InChI:
InChI=1S/C20H23N5O6/c21-19(27)22-12-4-7-17(24-20(28)31-13-14-5-2-1-3-6-14)18(26)23-15-8-10-16(11-9-15)25(29)30/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,26)(H,24,28)(H3,21,22,27)/t17-/m0/s1
InChI Key:
HEAHCFJXSKVWFQ-KRWDZBQOSA-N
SMILES:
O=C([C@@H](NC(=O)OCc1ccccc1)CCCNC(=O)N)Nc1ccc(cc1)[N+](=O)[O-]
EC Number:
280-492-3
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
429.165g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
429.433g/mol
Monoisotopic Mass:
429.165g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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