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101899-45-0 | 3-Pyrrolidineacetic acid, 2-carboxy-4-[(4E)-5-carboxy-1-methylene-4-hexen-1-yl]-, (2S,3S,4S)-
CAS No: 101899-45-0 Catalog No: AG0005V5 MDL No:
Product Description
Catalog Number:
AG0005V5
Chemical Name:
3-Pyrrolidineacetic acid, 2-carboxy-4-[(4E)-5-carboxy-1-methylene-4-hexen-1-yl]-, (2S,3S,4S)-
CAS Number:
101899-45-0
Molecular Formula:
C15H21NO6
Molecular Weight:
311.3303
IUPAC Name:
(2S,3S,4S)-4-(6-carboxyhepta-1,5-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/t10-,11+,13-/m0/s1
InChI Key:
OKFIHTSZDXUGQB-LOWVWBTDSA-N
SMILES:
OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)CC/C=C(/C(=O)O)\C
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
311.137g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
311.334g/mol
Monoisotopic Mass:
311.137g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-1.3
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