Di-Boc-L-homocystine - CAS 130981-51-0

Catalog:	BB068170
Product Name:	Di-Boc-L-homocystine
CAS:	130981-51-0
Synonyms:	1-(1,1-Dimethylethyl) (3S,10S)-3,10-dicarboxy-14,14-dimethyl-12-oxo-13-oxa-6,7-dithia-2,11-diazapentadecanoate

Technical Data

IUPAC Name:	(2S)-4-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Description:	Di-Boc-L-homocystine is a useful research chemical used in the synthesis of isomeric analogs of S-ribosylhomocysteine analogs.
Molecular Weight:	468.58
Molecular Formula:	C18H32N2O8S2
Canonical SMILES:	CC(C)(C)OC(=O)NC(CCSSCCC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
InChI:	InChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(25)19-11(13(21)22)7-9-29-30-10-8-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChI Key:	JXQOESIPFURHKL-RYUDHWBXSA-N
References:	Chbib, C. Bioorganic Med. Chem. Lett. 27, 8, 1681-85, (2017).

Complexity:	550
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	468.16000833
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	468.16000833
Rotatable Bond Count:	15
Topological Polar Surface Area:	202Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3