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277316-24-2 | L-Alanine, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-[[2,6-dimethyl-4-[4-oxo-4-[[2-[[(phenylmethoxy)carbonyl]amino]ethyl]amino]butoxy]phenyl]sulfonyl]-, methyl ester
CAS No: 277316-24-2 Catalog No: AG002UL7 MDL No:
Product Description
Catalog Number:
AG002UL7
Chemical Name:
L-Alanine, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-[[2,6-dimethyl-4-[4-oxo-4-[[2-[[(phenylmethoxy)carbonyl]amino]ethyl]amino]butoxy]phenyl]sulfonyl]-, methyl ester
CAS Number:
277316-24-2
Molecular Formula:
C31H44N4O10S
Molecular Weight:
664.7669
IUPAC Name:
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
InChI:
InChI=1S/C31H44N4O10S/c1-21-17-24(43-16-10-13-26(36)32-14-15-33-29(38)44-20-23-11-8-7-9-12-23)18-22(2)27(21)46(40,41)35-25(28(37)42-6)19-34-30(39)45-31(3,4)5/h7-9,11-12,17-18,25,35H,10,13-16,19-20H2,1-6H3,(H,32,36)(H,33,38)(H,34,39)/t25-/m0/s1
InChI Key:
NIOJNRVBAOUYHE-VWLOTQADSA-N
SMILES:
COC(=O)[C@@H](NS(=O)(=O)c1c(C)cc(cc1C)OCCCC(=O)NCCNC(=O)OCc1ccccc1)CNC(=O)OC(C)(C)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
664.278g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
664.771g/mol
Monoisotopic Mass:
664.278g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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