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29028-60-2 | Carbamic acid, [4-[[imino(nitroamino)methyl]amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, phenylmethyl ester, (S)- (9CI)
CAS No: 29028-60-2 Catalog No: AG002V8D MDL No:MFCD00191131
Product Description
Catalog Number:
AG002V8D
Chemical Name:
Carbamic acid, [4-[[imino(nitroamino)methyl]amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, phenylmethyl ester, (S)- (9CI)
CAS Number:
29028-60-2
Molecular Formula:
C20H23N7O7
Molecular Weight:
473.4393
MDL Number:
MFCD00191131
IUPAC Name:
benzyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamate
InChI:
InChI=1S/C20H23N7O7/c21-19(25-27(32)33)22-12-4-7-17(24-20(29)34-13-14-5-2-1-3-6-14)18(28)23-15-8-10-16(11-9-15)26(30)31/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,28)(H,24,29)(H3,21,22,25)/t17-/m0/s1
InChI Key:
YXSUFMQQJVVWRC-KRWDZBQOSA-N
SMILES:
O=C(N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N[N+](=O)[O-])OCc1ccccc1
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
473.166g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
473.446g/mol
Monoisotopic Mass:
473.166g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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