(2S)-3-(1-benzothiophen-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

(2S)-3-(1-benzothiophen-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid

CAS: 154902-51-9

Formula: C16H19NO4S

SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CSC2=CC=CC=C12)C(O)=O

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

InChI: InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Composition: C (59.80%), H (5.96%), N (4.36%), O (19.91%), S (9.98%)

Molar Mass: 321.39

Atom Count: 41

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	321.10347927
Formal Charge	0
FSP3	0.37
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	MURVSBJYXHTRJQ-LBPRGKRZSA-N
Lipinski's Rule of Five	1
Molar Refractivity	83.33
Topological Polar Surface Area	75.63
Polarizability	33.65
Ring Count	2
Rotatable Bond Count	6

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