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116291-01-1 | Butanedioic acid, 2-sulfo-, 1-(2-amino-1-methylethyl) ester
CAS No: 116291-01-1 Catalog No: AG000C4R MDL No:
Product Description
Catalog Number:
AG000C4R
Chemical Name:
Butanedioic acid, 2-sulfo-, 1-(2-amino-1-methylethyl) ester
CAS Number:
116291-01-1
Molecular Formula:
C7H12NO7S-
Molecular Weight:
254.2377
IUPAC Name:
4-(1-aminopropan-2-yloxy)-4-oxo-3-sulfobutanoate
InChI:
InChI=1S/C7H13NO7S/c1-4(3-8)15-7(11)5(2-6(9)10)16(12,13)14/h4-5H,2-3,8H2,1H3,(H,9,10)(H,12,13,14)/p-1
InChI Key:
MNLRAESEWRQXHA-UHFFFAOYSA-M
SMILES:
NCC(OC(=O)C(S(=O)(=O)O)CC(=O)[O-])C
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.033g/mol
Formal Charge:
-1
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.233g/mol
Monoisotopic Mass:
254.033g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.6
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