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89198-07-2 | L-Aspartic acid,N-(2-aminoethyl)-
CAS No: 89198-07-2 Catalog No: AG003VMC MDL No:
Product Description
Catalog Number:
AG003VMC
Chemical Name:
L-Aspartic acid,N-(2-aminoethyl)-
CAS Number:
89198-07-2
Molecular Formula:
C6H12N2O4
Molecular Weight:
176.1705
IUPAC Name:
(2S)-2-(2-aminoethylamino)butanedioic acid
InChI:
InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChI Key:
PDDUTYPDHMQVSU-BYPYZUCNSA-N
SMILES:
NCCN[C@H](C(=O)O)CC(=O)O
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
176.08g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
176.172g/mol
Monoisotopic Mass:
176.08g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.6
Literature
| Title | Journal |
|---|---|
| Metal complexation and biodegradation of EDTA and S,S-EDDS: a density functional theory study. | The journal of physical chemistry. A 20100114 |
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