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500770-76-3

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Basic Information
CAS No.: 500770-76-3
Name: Boc-(S)-3-amino-3-(3-bromo-phenyl)-propionic acid
Molecular Structure:
Molecular Structure of 500770-76-3 (Boc-(S)-3-amino-3-(3-bromo-phenyl)-propionic acid)
Formula: C14H18BrNO4
Molecular Weight: 344.2
Synonyms: Boc-β-Phe(3-Br)-OH;
Density: 1.403g/cm3
Boiling Point: 471.1°C at 760 mmHg
Flash Point: 238.7°C
PSA: 75.63000
LogP: 3.88050
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Specification

The Boc-(S)-3-amino-3-(3-bromo-phenyl)-propionic acid, with the CAS registry number 500770-76-3, has the IUPAC name (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. Its molecular formula is C14H18BrNO4 and its molecular weight is 344.2.

Other characteristics of the Boc-(S)-3-amino-3-(3-bromo-phenyl)-propionic acid can be summarised as followings: (1)XLogP3-AA: 2.6; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 4; (4)Rotatable Bond Count: 6; (5)Tautomer Count: 2; (6)Exact Mass: 343.041921; (7)MonoIsotopic Mass: 343.041921; (8)Topological Polar Surface Area: 75.6; (9)Heavy Atom Count: 20; (10)Formal Charge: 0; (11)Complexity: 354; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 1; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1; (18)Feature 3D Acceptor Count: 3; (19)Feature 3D Donor Count: 1; (20)Feature 3D Anion Count: 1; (21)Feature 3D Hydrophobe Count: 2; (22)Feature 3D Ring Count: 1; (23)Effective Rotor Count: 7; (24)Conformer Sampling RMSD: 0.8; (25)CID Conformer Count: 142

You can still convert the following datas into molecular structure: 
1.Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=CC=C1)Br
2.Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC(=CC=C1)Br
3.InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1