β-Ureido-L-α-tosylaminopropionic Acid - CAS 1195628-02-4

Catalog:	BB056934
Product Name:	β-Ureido-L-α-tosylaminopropionic Acid
CAS:	1195628-02-4
Synonyms:	3-[(Aminocarbonyl)amino]-N-[(4-methylphenyl)sulfonyl]-L-alanine; 2-(p-Toluenesulfonamido)-3-ureidopropionic Acid

Technical Data

IUPAC Name:	3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
Description:	Used in the synthesis of some isomers of Albizziine (D-Albizziine, D-Isoalbizziine, and DL-Isoalbizziine). Also used in the syntheses of MTX analogs derived from 2,ω-diaminoalkanoic acids, as antifolates.
Molecular Weight:	301.32
Molecular Formula:	C11H15N3O5S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)N)C(=O)O
InChI:	InChI=1S/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)
InChI Key:	LCZLWCJYNPNMDN-UHFFFAOYSA-N
Melting Point:	174-179°C dec.
References:	Kjaer, A., et al. Acta Chem. Scandinavica, 14, 961 (1960), Piper, J.R., et al. J. Med. Chem., 28, 1016 (1985),.

Complexity:	451
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	301.07324176
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	301.07324176
Rotatable Bond Count:	6
Topological Polar Surface Area:	147Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4