BL562-1,Boc-L-2-Amino-4-bromo-4-pentenoic acid,IUPAC Name: (2S)-4-brom

[Synonyms]
BL562-1
Boc-L-2-Amino-4-bromo-4-pentenoic acid

[Structure]

[ Properties Computed from Structure]

Molecular Weight	294.14234 [g/mol]
Molecular Formula	C10H16BrNO4
XLogP	-0.3
H-Bond Donor	2
H-Bond Acceptor	4
Rotatable Bond Count	6
Tautomer Count	2
Exact Mass	293.026271
MonoIsotopic Mass	293.026271
Topological Polar Surface Area	75.6
Heavy Atom Count	16
Formal Charge	0
Complexity	296
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=C)Br)C(=O)O
Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=C)Br)C(=O)O
InChI: InChI=1/C10H16BrNO4/c1-6(11)5-7(8(13)14)12-9(15)16-10(2,3)4/h7H,1,5H2,
2-4H3,(H,12,15)(H,13,14)/t7-/m0/s1/f/h12-13H