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131322-70-8 | Phenylalanine, N,N-bis(carboxymethyl)-4-isothiocyanato-
CAS No: 131322-70-8 Catalog No: AG000VXX MDL No:
Product Description
Catalog Number:
AG000VXX
Chemical Name:
Phenylalanine, N,N-bis(carboxymethyl)-4-isothiocyanato-
CAS Number:
131322-70-8
Molecular Formula:
C14H14N2O6S
Molecular Weight:
338.3358
IUPAC Name:
2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propanoic acid
InChI:
InChI=1S/C14H14N2O6S/c17-12(18)6-16(7-13(19)20)11(14(21)22)5-9-1-3-10(4-2-9)15-8-23/h1-4,11H,5-7H2,(H,17,18)(H,19,20)(H,21,22)
InChI Key:
QRFPXJDUDVFKNU-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.057g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
338.334g/mol
Monoisotopic Mass:
338.057g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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