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198473-94-8 | Benzenebutanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-, (αS)-
CAS No: 198473-94-8 Catalog No: AG002BIX MDL No:MFCD03095573
Product Description
Catalog Number:
AG002BIX
Chemical Name:
Benzenebutanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-, (αS)-
CAS Number:
198473-94-8
Molecular Formula:
C15H21NO5
Molecular Weight:
295.3309
MDL Number:
MFCD03095573
IUPAC Name:
(2S)-4-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-12(13(18)19)9-6-10-4-7-11(17)8-5-10/h4-5,7-8,12,17H,6,9H2,1-3H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChI Key:
CDPGKTTZDRPESV-LBPRGKRZSA-N
SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc1ccc(cc1)O
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
295.142g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
295.335g/mol
Monoisotopic Mass:
295.142g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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