(S)-2-((tert-Butoxycarbonyl)amino)-5-((2,2,10,10-tetramethyl-4,8-dioxo-3,9-dioxa-5,7-diazaundecan-6-ylidene)amino)pentanoic Acid - CAS 108787-91-3

Catalog:	BB074082
Product Name:	(S)-2-((tert-Butoxycarbonyl)amino)-5-((2,2,10,10-tetramethyl-4,8-dioxo-3,9-dioxa-5,7-diazaundecan-6-ylidene)amino)pentanoic Acid
CAS:	108787-91-3
Synonyms:	(S,E)-5-(2,3-Bis(tert-butoxycarbonyl)guanidino)-2-((tert-butoxycarbonyl)amino)pentanoic acid; (S)-2-((tert-Butoxycarbonyl)amino)-5-((2,2,10,10-tetramethyl-4,8-dioxo-3,9-dioxa-5,7-diazaundecan-6-ylidene)amino)pentanoic acid; (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid; Boc-Arg-(Boc)2-OH; Boc-L-Arg(Boc)2-OH

Technical Data

IUPAC Name:	(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Description:	(S)-2-((tert-Butoxycarbonyl)amino)-5-((2,2,10,10-tetramethyl-4,8-dioxo-3,9-dioxa-5,7-diazaundecan-6-ylidene)amino)pentanoic Acid is used in preparation of indole derivatives as efflux pump inhibitors for treatment and prevention of bacterial infections.
Molecular Weight:	474.55
Molecular Formula:	C21H38N4O8
Canonical SMILES:	CC(C)(C)OC(=O)NC(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)O
InChI:	InChI=1S/C21H38N4O8/c1-19(2,3)31-16(28)23-13(14(26)27)11-10-12-22-15(24-17(29)32-20(4,5)6)25-18(30)33-21(7,8)9/h13H,10-12H2,1-9H3,(H,23,28)(H,26,27)(H2,22,24,25,29,30)/t13-/m0/s1
InChI Key:	BGOFOVHACSQSIE-ZDUSSCGKSA-N

Complexity:	698
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	474.26896418
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	474.26896418
Rotatable Bond Count:	14
Topological Polar Surface Area:	165Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4