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1231709-21-9 | 4-Pentenoic acid, 2-amino-, ethyl ester, (2S)-, 4-methylbenzenesulfonate (1:1)
CAS No: 1231709-21-9 Catalog No: AG000K3O MDL No:
Product Description
Catalog Number:
AG000K3O
Chemical Name:
4-Pentenoic acid, 2-amino-, ethyl ester, (2S)-, 4-methylbenzenesulfonate (1:1)
CAS Number:
1231709-21-9
Molecular Formula:
C14H21NO5S
Molecular Weight:
315.3852
IUPAC Name:
ethyl (2S)-2-aminopent-4-enoate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H13NO2.C7H8O3S/c1-3-5-6(8)7(9)10-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,6H,1,4-5,8H2,2H3;2-5H,1H3,(H,8,9,10)/t6-;/m0./s1
InChI Key:
MEQLYDZSCPUCRY-RGMNGODLSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCOC(=O)[C@H](CC=C)N
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
315.114g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
315.384g/mol
Monoisotopic Mass:
315.114g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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