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119798-08-2 | 3,20-Dioxa-5,9,14,18-tetraazadocosane-9,10,14-tricarboxylic acid, 2,2,21,21-tetramethyl-4,19-dioxo-, 9,14-bis(1,1-dimethylethyl) ester, (10S)-
CAS No: 119798-08-2 Catalog No: AG000PNO MDL No:MFCD06656442
Product Description
Catalog Number:
AG000PNO
Chemical Name:
3,20-Dioxa-5,9,14,18-tetraazadocosane-9,10,14-tricarboxylic acid, 2,2,21,21-tetramethyl-4,19-dioxo-, 9,14-bis(1,1-dimethylethyl) ester, (10S)-
CAS Number:
119798-08-2
Molecular Formula:
C31H57N4O10-
Molecular Weight:
645.8051
MDL Number:
MFCD06656442
IUPAC Name:
(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
InChI:
InChI=1S/C31H58N4O10/c1-28(2,3)42-24(38)32-17-14-20-34(26(40)44-30(7,8)9)19-13-16-22(23(36)37)35(27(41)45-31(10,11)12)21-15-18-33-25(39)43-29(4,5)6/h22H,13-21H2,1-12H3,(H,32,38)(H,33,39)(H,36,37)/t22-/m0/s1
InChI Key:
HSPKBBVFWXCYJN-QFIPXVFZSA-N
SMILES:
O=C(OC(C)(C)C)NCCCN(C(=O)OC(C)(C)C)CCC[C@H](N(C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)C(=O)[O-]
Properties
Complexity:
975
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
646.415g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
646.823g/mol
Monoisotopic Mass:
646.415g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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