1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(3-bromo-4-hydroxyphenyl)-2-(tritylamino)propanoate

2.1.2 InChI

InChI=1S/C29H26BrNO3/c1-34-28(33)26(20-21-17-18-27(32)25(30)19-21)31-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,26,31-32H,20H2,1H3

2.1.3 InChI Key

IWQNIMOVJHPIPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C(CC1=CC(=C(C=C1)O)Br)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. N-trityl-3-bromo-l-tyrosine Methyl Ester

2.3 Create Date

2014-11-03

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₆BrNO₃
Molecular Weight	516.4 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	515.10961 g/mol
Monoisotopic Mass	515.10961 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	579
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

IWQNIMOVJHPIPX-UHFFFAOYSA-N

IWQNIMOVJHPIPX-UHFFFAOYSA-N

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