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13836-37-8 | L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
CAS No: 13836-37-8 Catalog No: AG0018MY MDL No:MFCD00065557
Product Description
Catalog Number:
AG0018MY
Chemical Name:
L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
CAS Number:
13836-37-8
Molecular Formula:
C18H28N4O6S
Molecular Weight:
428.5031
MDL Number:
MFCD00065557
IUPAC Name:
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
InChI:
InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1
InChI Key:
WBIIPXYJAMICNU-AWEZNQCLSA-N
SMILES:
N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
EC Number:
237-549-2
Properties
Complexity:
688
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
428.173g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
428.504g/mol
Monoisotopic Mass:
428.173g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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