a-Methyldopa Methyl Ester - CAS 18181-08-3

Catalog:	BB059748
Product Name:	a-Methyldopa Methyl Ester
CAS:	18181-08-3
Synonyms:	3-(3,4-Dihydroxyphenyl)-2-methyl Alanine Methyl Ester

Technical Data

IUPAC Name:	methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
Description:	a-Methyldopa Methyl Ester is an impurity in the synthesis of L-a-Methyl DOPA Methyl Ester Hydrochloride which is a Methyldopa angiotensin II analog.
Molecular Weight:	225.24
Molecular Formula:	C11H15NO4
Canonical SMILES:	CC(CC1=CC(=C(C=C1)O)O)(C(=O)OC)N
InChI:	InChI=1S/C11H15NO4/c1-11(12,10(15)16-2)6-7-3-4-8(13)9(14)5-7/h3-5,13-14H,6,12H2,1-2H3/t11-/m0/s1
InChI Key:	MKFJJXIMFTXSEM-NSHDSACASA-N
Melting Point:	>159°C (dec.)
Solubility:	DMSO, Methanol (Slightly)
Appearance:	Yellow to Very Dark Brown Solid
Storage:	4°C
References:	Karle, I., et al. Biochemistry, 29, 6747 (1990), Biron, E., et al. Bioorg. Med. Chem., 12, 1279 (2004),.

Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	225.10010796
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	225.10010796
Rotatable Bond Count:	4
Topological Polar Surface Area:	92.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7