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1256490-52-4 | L-Alanine, N-[(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-Methylethyl ester
CAS No: 1256490-52-4 Catalog No: AG000O8S MDL No:MFCD22665799
Product Description
Catalog Number:
AG000O8S
Chemical Name:
L-Alanine, N-[(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-Methylethyl ester
CAS Number:
1256490-52-4
Molecular Formula:
C18H17F5NO5P
Molecular Weight:
453.2971
MDL Number:
MFCD22665799
IUPAC Name:
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
InChI:
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30?/m0/s1
InChI Key:
MIILDBHEJQLACD-KPORQTCDSA-N
SMILES:
CC(OC(=O)[C@@H](NP(=O)(Oc1c(F)c(F)c(c(c1F)F)F)Oc1ccccc1)C)C
EC Number:
695-076-0
Properties
Complexity:
608
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
453.076g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
453.302g/mol
Monoisotopic Mass:
453.076g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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