(2S)-3-(7-bromo-1H-indol-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

(2S)-3-(7-bromo-1H-indol-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

CAS: 612484-55-6

Formula: C16H19BrN2O4

SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C(Br)C=CC=C12)C(O)=O

IUPAC: (2S)-3-(7-bromo-1H-indol-3-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

InChI: InChI=1S/C16H19BrN2O4/c1-16(2,3)23-15(22)19-12(14(20)21)7-9-8-18-13-10(9)5-4-6-11(13)17/h4-6,8,12,18H,7H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1

Composition: C (50.14%), H (5.00%), Br (20.85%), N (7.31%), O (16.70%)

Molar Mass: 383.242

Atom Count: 42

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	382.05282
Formal Charge	0
FSP3	0.37
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
InChIKey	XQVLODKGIHVFTP-LBPRGKRZSA-N
Lipinski's Rule of Five	1
Molar Refractivity	88.7
Topological Polar Surface Area	91.42
Polarizability	35.49
Ring Count	2
Rotatable Bond Count	6

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