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21012-18-0 | 1H-Pyrazole-1-propanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS No: 21012-18-0 Catalog No: AG002KM7 MDL No:MFCD07369855
Product Description
Catalog Number:
AG002KM7
Chemical Name:
1H-Pyrazole-1-propanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS Number:
21012-18-0
Molecular Formula:
C11H17N3O4
Molecular Weight:
255.2704
MDL Number:
MFCD07369855
IUPAC Name:
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid
InChI:
InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)7-14-6-4-5-12-14/h4-6,8H,7H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChI Key:
JPGQESMEFISORC-QMMMGPOBSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cn1cccn1
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
255.122g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.274g/mol
Monoisotopic Mass:
255.122g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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