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116507-58-5 | Benzenepropanoic acid, β-[(methoxycarbonyl)amino]-α-methyl-, methyl ester, (R*,S*)- (9CI)
CAS No: 116507-58-5 Catalog No: AG000CN6 MDL No:
Product Description
Catalog Number:
AG000CN6
Chemical Name:
Benzenepropanoic acid, β-[(methoxycarbonyl)amino]-α-methyl-, methyl ester, (R*,S*)- (9CI)
CAS Number:
116507-58-5
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
IUPAC Name:
methyl (2S,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
InChI:
InChI=1S/C13H17NO4/c1-9(12(15)17-2)11(14-13(16)18-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t9-,11+/m0/s1
InChI Key:
BYQBEGZQQCTMFD-GXSJLCMTSA-N
SMILES:
COC(=O)N[C@@H]([C@H](C(=O)OC)C)c1ccccc1
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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