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124994-66-7 | Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-oxo-, phenylmethyl ester, (2S)-
CAS No: 124994-66-7 Catalog No: AG000MYE MDL No:
Product Description
Catalog Number:
AG000MYE
Chemical Name:
Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-oxo-, phenylmethyl ester, (2S)-
CAS Number:
124994-66-7
Molecular Formula:
C16H21NO5
Molecular Weight:
307.3416
IUPAC Name:
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
InChI:
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-13(9-10-18)14(19)21-11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChI Key:
HCCRSOLUESXFBI-ZDUSSCGKSA-N
SMILES:
O=CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
307.142g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.346g/mol
Monoisotopic Mass:
307.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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