(S)-Adamantylglycine Hydrochloride - CAS 102502-64-7

Name: (S)-Adamantylglycine Hydrochloride
Brand: BOC Sciences
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Catalog:	BB075354
Product Name:	(S)-Adamantylglycine Hydrochloride
CAS:	102502-64-7
Synonyms:	(S)-2-(Adamantan-1-yl)-2-aminoacetic acid hydrochloride; (S)-Adamantylglycine Hydrochloride; (2S)-2-(1-adamantyl)-2-aminoacetic acid; hydrochloride; Tricyclo[3.3.1.13,7]decane-1-acetic acid, alpha-amino-, hydrochloride (1:1), (alphaS)-

Technical Data

IUPAC Name:	(2S)-2-(1-adamantyl)-2-aminoacetic acidhydrochloride
Description:	(S)-adamantylglycine is used to prepare saxagliptin (BMS-477118) as highly potent and long-acting and orally active dipeptidyl peptidase IV inhibitor for treatment of type 2 diabetes.
Molecular Weight:	245.75
Molecular Formula:	C12H20ClNO2
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)C(C(=O)O)N.Cl
InChI:	InChI=1S/C12H19NO2.ClH/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6,13H2,(H,14,15)1H/t7?,8?,9?,10-,12?/m1./s1
InChI Key:	HEUUMSMIQNBXML-FQPTWHMSSA-N
References:	Augeri, D., et al. J. Med. Chem., 48, 5025 (2005).

Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	245.1182566
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	245.1182566
Rotatable Bond Count:	2
Topological Polar Surface Area:	63.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0