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936095-50-0 | (αS)-α-Amino-3-[(2-carboxy-5-phenyl-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CAS No: 936095-50-0 Catalog No: AG003A2Z MDL No:
Product Description
Catalog Number:
AG003A2Z
Chemical Name:
(αS)-α-Amino-3-[(2-carboxy-5-phenyl-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CAS Number:
936095-50-0
Molecular Formula:
C20H19N3O6S
Molecular Weight:
429.4464
IUPAC Name:
3-[[3-(2-amino-2-carboxyethyl)-5-methyl-2,6-dioxo-1,3-diazinan-1-yl]methyl]-5-phenylthiophene-2-carboxylic acid
InChI:
InChI=1S/C20H21N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-7,11,14H,8-10,21H2,1H3,(H,25,26)(H,27,28)
InChI Key:
OAAMYRWMIRGBQF-UHFFFAOYSA-N
SMILES:
N[C@H](C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1cc(sc1C(=O)O)c1ccccc1
Properties
Complexity:
698
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.115g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
431.463g/mol
Monoisotopic Mass:
431.115g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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